Detailed information for compound 507013

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 284.351 | Formula: C14H24N2O4
  • H donors: 4 H acceptors: 4 LogP: -1.87 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: C/C=C\[C@@H]1C[C@@H](N[C@H]1[C@H]([C@@H](CC)O)NC(=O)C)C(=O)O
  • InChi: 1S/C14H24N2O4/c1-4-6-9-7-10(14(19)20)16-12(9)13(11(18)5-2)15-8(3)17/h4,6,9-13,16,18H,5,7H2,1-3H3,(H,15,17)(H,19,20)/b6-4-/t9-,10-,11-,12-,13+/m1/s1
  • InChiKey: AMKLTRGJKNOUNJ-ZAFQBONOSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza B virus (strain B/Lee/1940) Neuraminidase Starlite/ChEMBL References
Influenza A virus Neuraminidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei Enriched in surface-labeled proteome protein 12 Get druggable targets OG5_136729 All targets in OG5_136729
Babesia bovis ubiquitin-conjugating enzyme E2, putative 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
Cryptosporidium hominis ubiquitin-conjugating enzyme 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
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, 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 major ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma brucei hypothetical protein, conserved Get druggable targets OG5_136729 All targets in OG5_136729
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 Get druggable targets OG5_136729 All targets in OG5_136729
Plasmodium knowlesi ubiquitin-conjugating enzyme E2 N, 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
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_136729 All targets in OG5_136729
Theileria parva ubiquitin-protein ligase, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma congolense hypothetical protein, conserved Get druggable targets OG5_136729 All targets in OG5_136729
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 Get druggable targets OG5_136729 All targets in OG5_136729
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_136729 All targets in OG5_136729
Leishmania donovani ubiquitin-conjugating enzyme E2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma congolense hypothetical protein, conserved Get druggable targets OG5_136729 All targets in OG5_136729
Plasmodium berghei 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
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
Cryptosporidium parvum ubiquitin-conjugating enzyme 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
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 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
Leishmania mexicana ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 Get druggable targets OG5_136729 All targets in OG5_136729
Neospora caninum Ubiquitin carrier protein (EC 6.3.2.-), related 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
Trypanosoma cruzi 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 hypothetical protein, conserved Get druggable targets OG5_136729 All targets in OG5_136729
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 Get druggable targets OG5_136729 All targets in OG5_136729
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 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
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 Get druggable targets OG5_136729 All targets in OG5_136729
Trypanosoma congolense ubiquitin-protein ligase, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_136729 All targets in OG5_136729
Candida albicans ubiquitin-conjugating enzyme 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
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_136729 All targets in OG5_136729
Trypanosoma brucei ubiquitin-protein ligase, 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
Leishmania infantum ubiquitin-conjugating enzyme e2, putative Get druggable targets OG5_127739 All targets in OG5_127739
Trypanosoma brucei hypothetical protein, conserved Get druggable targets OG5_136729 All targets in OG5_136729
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0062 0.081 0.081
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0031 0.0242 0.4712
Brugia malayi bHLH-PAS transcription factor 0.0037 0.0345 0.0199
Trypanosoma brucei prolyl oligopeptidase, putative 0.0119 0.1844 0.2295
Echinococcus granulosus Dipeptidyl peptidase 9 0.0031 0.0242 0.0242
Onchocerca volvulus Prolyl endopeptidase homolog 0.0298 0.5139 1
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 5 0.0022 0.0065 0.0065
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0046 0.0513 0.0369
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0046 0.0513 0.0369
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0046 0.0513 0.0513
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0031 0.0242 0.0241
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0063 0.082 0.082
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0124 0.1948 0.2566
Brugia malayi hypoxia-induced factor 1 0.0154 0.2501 0.2387
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0031 0.0242 0.0075
Toxoplasma gondii prolyl endopeptidase 0.0298 0.5139 0.5046
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0267 0.4565 1
Toxoplasma gondii DNA topoisomerase I, putative 0.0563 1 1
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.0513 0.0369
Echinococcus multilocularis DNA topoisomerase 1 0.0563 1 1
Trypanosoma cruzi cysteine peptidase, Clan CA, family C19, putative 0.0025 0.0123 0.008
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0046 0.0513 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0028 0.0187 0.0167
Schistosoma mansoni DNA topoisomerase type I 0.0563 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0031 0.0242 0.0242
Plasmodium vivax topoisomerase I, putative 0.0563 1 1
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.0031 0.0242 0.0075
Echinococcus granulosus prolyl endopeptidase 0.0298 0.5139 0.5139
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0124 0.1948 0.2566
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.0031 0.0242 0.0242
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 5 0.0022 0.0065 0.0065
Trypanosoma brucei oligopeptidase b 0.0119 0.1844 0.2295
Loa Loa (eye worm) hypothetical protein 0.0167 0.2739 0.2692
Plasmodium falciparum peptidase, putative 0.0031 0.0242 0.0094
Entamoeba histolytica prolyl oligopeptidase family protein 0.0031 0.0242 0.1669
Plasmodium vivax hypothetical protein, conserved 0.0031 0.0242 0.0094
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0298 0.5139 0.6862
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0119 0.1844 0.2752
Echinococcus granulosus single minded 2 0.0037 0.0345 0.0345
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0031 0.0242 0.4712
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.081 0.081
Leishmania major DNA topoisomerase type IB small subunit 0.0142 0.2264 0.2878
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0055 0.0675 0.0614
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.082 0.3168
Brugia malayi prolyl oligopeptidase family protein 0.0298 0.5139 0.5066
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.0513 0.0369
Trypanosoma brucei hypothetical protein, conserved 0.0124 0.1948 0.244
Giardia lamblia Alanyl dipeptidyl peptidase 0.0031 0.0242 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0031 0.0242 0.1669
Trypanosoma cruzi oligopeptidase b 0.0119 0.1844 0.2424
Brugia malayi prolyl oligopeptidase family protein 0.0031 0.0242 0.0094
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0063 0.082 0.0877
Loa Loa (eye worm) hypoxia-induced factor 1 0.0154 0.2501 0.2452
Schistosoma mansoni aldehyde dehydrogenase 0.0062 0.081 0.081
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0031 0.0242 0.0242
Trypanosoma brucei DNA topoisomerase type IB small subunit 0.0142 0.2264 0.2878
Echinococcus granulosus acylamino acid releasing enzyme 0.0031 0.0242 0.0242
Toxoplasma gondii hypothetical protein 0.0031 0.0242 0.0055
Brugia malayi prolyl oligopeptidase family protein 0.0031 0.0242 0.0094
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0124 0.1948 0.2566
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0046 0.0513 0.0513
Loa Loa (eye worm) prolyl oligopeptidase 0.0031 0.0242 0.0178
Brugia malayi PAS domain containing protein 0.005 0.0583 0.0441
Loa Loa (eye worm) hypothetical protein 0.0031 0.0242 0.0178
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0119 0.1844 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.081 0.3104
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0031 0.0242 0.0241
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.0513 1
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.0031 0.0242 0.0055
Echinococcus multilocularis transfer RNA-Lys 0.0037 0.0345 0.0345
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0119 0.1844 0.2424
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0124 0.1948 0.2566
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0063 0.082 0.0681
Loa Loa (eye worm) hypothetical protein 0.0298 0.5139 0.5108
Schistosoma mansoni ubiquitin-specific peptidase 5 (C19 family) 0.0028 0.0187 0.0187
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0119 0.1844 0.2295
Loa Loa (eye worm) ubiquitin carboxyl-terminal hydrolase 0.0026 0.0149 0.0085
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0.0242 0.0241
Schistosoma mansoni single-minded 0.005 0.0583 0.0583
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.081 0.3104
Echinococcus multilocularis acylamino acid releasing enzyme 0.0031 0.0242 0.0242
Trypanosoma cruzi oligopeptidase b 0.0119 0.1844 0.2424
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0046 0.0513 0.0513
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0119 0.1844 0.2295
Schistosoma mansoni aryl hydrocarbon receptor 0.005 0.0583 0.0583
Loa Loa (eye worm) hypothetical protein 0.0031 0.0242 0.0178
Trypanosoma cruzi DNA topoisomerase type IB small subunit, putative 0.0142 0.2264 0.2997
Loa Loa (eye worm) DNA topoisomerase I 0.0563 1 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.0513 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0031 0.0242 0.0242
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0063 0.082 0.3168
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 5 0.0025 0.0123 0.0123
Mycobacterium ulcerans aldehyde dehydrogenase 0.0062 0.081 0.3104
Trypanosoma brucei hypothetical protein, conserved 0.0124 0.1948 0.244
Trypanosoma cruzi prolyl endopeptidase 0.0298 0.5139 0.6914
Entamoeba histolytica hypothetical protein, conserved 0.0031 0.0242 0.1669
Plasmodium falciparum topoisomerase I 0.0563 1 1
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0063 0.082 0.082
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0031 0.0242 0.1669
Echinococcus granulosus DNA topoisomerase 1 0.0563 1 1
Entamoeba histolytica prolyl oligopeptidase family protein 0.0031 0.0242 0.1669
Trypanosoma cruzi DNA topoisomerase IB, large subunit, putative 0.0422 0.7404 1
Loa Loa (eye worm) prolyl oligopeptidase 0.0031 0.0242 0.0178
Schistosoma mansoni DNA topoisomerase type I 0.0422 0.7404 0.7404
Trypanosoma cruzi hypothetical protein, conserved 0.0031 0.0242 0.0241
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0063 0.082 0.0025
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0119 0.1844 0.5
Mycobacterium tuberculosis Probable peptidase 0.0119 0.1844 0.2752
Brugia malayi prolyl oligopeptidase family protein 0.0031 0.0242 0.0094
Leishmania major DNA topoisomerase IB, large subunit 0.0422 0.7404 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0046 0.0513 0.0451
Brugia malayi hypothetical protein 0.0167 0.2739 0.2629
Trichomonas vaginalis conserved hypothetical protein 0.0031 0.0242 0.4712
Entamoeba histolytica prolyl oligopeptidase family protein 0.0031 0.0242 0.1669
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0298 0.5139 0.5139
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0298 0.5139 0.5139
Brugia malayi prolyl oligopeptidase family protein 0.0031 0.0242 0.0094
Toxoplasma gondii aldehyde dehydrogenase 0.0062 0.081 0.0635
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0028 0.0187 0.3653
Schistosoma mansoni DNA topoisomerase type I 0.0422 0.7404 0.7404
Trypanosoma cruzi Enriched in surface-labeled proteome protein 12 0.0124 0.1948 0.2566
Trypanosoma brucei Enriched in surface-labeled proteome protein 12 0.0124 0.1948 0.244
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0031 0.0242 0.0075
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0062 0.081 0.081
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0046 0.0513 0.0451
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.0513 0.0611
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0063 0.082 0.082
Onchocerca volvulus 0.0037 0.0345 0.0212
Leishmania major oligopeptidase b 0.0119 0.1844 0.2295
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0031 0.0242 0.0242
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0119 0.1844 0.2424
Trypanosoma brucei prolyl endopeptidase 0.0298 0.5139 0.6862
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0046 0.0513 0.0332
Trypanosoma brucei DNA topoisomerase IB, large subunit 0.0422 0.7404 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.0513 0.0611
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0062 0.081 0.0863
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0031 0.0242 0.0075
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.0513 0.0451
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0031 0.0242 0.0055
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.0513 0.0451
Giardia lamblia Alanyl dipeptidyl peptidase 0.0031 0.0242 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0031 0.0242 0.0242
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 5 0.0028 0.0187 0.0187
Echinococcus multilocularis prolyl endopeptidase 0.0298 0.5139 0.5139
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0031 0.0242 0.0242

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 29 nM Inhibition of influenza B/Memphis/3/89 neuraminidase ChEMBL. 18242993
Ki (binding) = 29 nM Inhibition of influenza B/Memphis/3/89 neuraminidase ChEMBL. 18242993
Ki (binding) = 108 nM Inhibition of influenza A/N1/PR/8/34 neuraminidase ChEMBL. 18242993
Ki (binding) = 108 nM Inhibition of influenza A/N1/PR/8/34 neuraminidase ChEMBL. 18242993

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

Bibliographic References

1 literature reference was collected for this gene.

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