Detailed information for compound 21451

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 301.382 | Formula: C14H27N3O4
  • H donors: 3 H acceptors: 4 LogP: -2.38 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCCCCN(C(=O)N1C[C@H]([C@H](C1)N)C(=O)O)C(C)C
  • InChi: 1S/C14H27N3O4/c1-10(2)17(6-4-3-5-7-18)14(21)16-8-11(13(19)20)12(15)9-16/h10-12,18H,3-9,15H2,1-2H3,(H,19,20)/t11-,12+/m1/s1
  • InChiKey: SDBSHOSAZVYBRD-NEPJUHHUSA-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 A virus (A/Puerto Rico/8/1934(H1N1)) Neuraminidase Starlite/ChEMBL References

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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis dihydropyrimidinase protein 4 0.0019 0.0112 0.021
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0022 0.021 0.0532
Brugia malayi Amidohydrolase family protein 0.0019 0.0112 0.0261
Loa Loa (eye worm) hypothetical protein 0.0032 0.0539 0.1256
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0022 0.021 1
Mycobacterium tuberculosis Conserved protein 0.0019 0.0112 0.0243
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.1026 0.2597
Schistosoma mansoni intermediate filament proteins 0.0032 0.0539 0.1013
Echinococcus granulosus dihydropyrimidinase 2 0.0019 0.0112 0.021
Trypanosoma cruzi imidazolonepropienase, putative 0.0019 0.0112 0.0284
Trypanosoma brucei guanine deaminase, putative 0.0132 0.3951 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0032 0.0539 0.1256
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.021 0.2049
Mycobacterium ulcerans carbon monoxide dehydrogenase 0.0135 0.4076 0.8823
Schistosoma mansoni lamin 0.0032 0.0539 0.1013
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0022 0.021 0.0532
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.1026 0.0924
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.1026 0.2391
Brugia malayi exodeoxyribonuclease III family protein 0.0022 0.021 0.049
Brugia malayi Intermediate filament tail domain containing protein 0.0032 0.0539 0.1256
Onchocerca volvulus 0.0032 0.0539 0.5
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.1026 1
Leishmania major guanine deaminase, putative 0.0132 0.3951 1
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0022 0.021 0.0532
Trypanosoma cruzi guanine deaminase, putative 0.0132 0.3951 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0046 0.1026 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0309 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 1 1
Trypanosoma cruzi guanine deaminase, putative 0.0132 0.3951 1
Echinococcus granulosus lamin dm0 0.0032 0.0539 0.1013
Treponema pallidum hypothetical protein 0.0027 0.0387 0.0181
Treponema pallidum fructose-bisphosphate aldolase 0.0309 1 1
Trypanosoma brucei dihydroorotase, putative 0.0019 0.0112 0.0284
Schistosoma mansoni tar DNA-binding protein 0.0142 0.429 0.806
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxM_2 0.0069 0.1809 0.3777
Brugia malayi cytoplasmic intermediate filament protein 0.0017 0.0035 0.0081
Schistosoma mansoni tar DNA-binding protein 0.0142 0.429 0.806
Schistosoma mansoni tar DNA-binding protein 0.0142 0.429 0.806
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0061 0.1522 0.3138
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (large chain) 0.0096 0.2744 0.5958
Echinococcus multilocularis imidazolonepropionase 0.0019 0.0112 0.021
Schistosoma mansoni tar DNA-binding protein 0.0142 0.429 0.806
Brugia malayi intermediate filament protein 0.0032 0.0539 0.1256
Leishmania major N-acetylglucosamine-6-phosphate deacetylase-like protein 0.0019 0.0112 0.0284
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.021 0.0099
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0204 0.6433 0.6392
Plasmodium vivax dihydroorotase, putative 0.0019 0.0112 0.1092
Trichomonas vaginalis protein ssnA, putative 0.0132 0.3951 0.3882
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0046 0.1026 0.2597
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0039 0.0785 0.1499
Mycobacterium ulcerans hypothetical protein 0.0033 0.0587 0.1058
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 1 1
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0046 0.1026 0.2597
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0151 0.4605 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0309 1 1
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0046 0.1026 0.0924
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 1 1
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (medium chain) 0.0069 0.1809 0.3929
Echinococcus granulosus intermediate filament protein 0.0032 0.0539 0.1013
Mycobacterium ulcerans carbon monoxyde dehydrogenase large chain CoxL 0.0096 0.2744 0.5857
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0046 0.1026 0.1927
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0017 0.0035 0.0081
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0022 0.021 0.2049
Schistosoma mansoni hypothetical protein 0.0172 0.5323 1
Loa Loa (eye worm) amidohydrolase 0.0019 0.0112 0.0261
Echinococcus granulosus geminin 0.0172 0.5323 1
Treponema pallidum quinoline 2-oxidoreductase 0.0032 0.0561 0.0358
Echinococcus multilocularis musashi 0.0032 0.0539 0.1013
Echinococcus multilocularis dihydropyrimidinase 0.0019 0.0112 0.021
Toxoplasma gondii exonuclease III APE 0.0022 0.021 0.2049
Echinococcus granulosus tar DNA binding protein 0.0142 0.429 0.806
Schistosoma mansoni dihydropyrimidinase related protein-2 (M38 family) 0.0019 0.0112 0.021
Trichomonas vaginalis protein ssnA, putative 0.0132 0.3951 0.3882
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0151 0.4605 1
Schistosoma mansoni ap endonuclease 0.0022 0.021 0.0395
Mycobacterium ulcerans aerobic-type carbon monoxide dehydrogenase subunit CoxL_2 0.0096 0.2744 0.5857
Schistosoma mansoni dihydropyrimidinase related protein-1 (M38 family) 0.0019 0.0112 0.021
Mycobacterium tuberculosis Urease alpha subunit UreC (urea amidohydrolase) 0.0019 0.0112 0.0243
Schistosoma mansoni dihydropyrimidinase (M38 family) 0.0019 0.0112 0.021
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0022 0.021 0.0395
Trypanosoma cruzi imidazolonepropionase, putative 0.0019 0.0112 0.0284
Echinococcus multilocularis dihydropyrimidinase 2 0.0019 0.0112 0.021
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 1 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0151 0.4605 1
Trichomonas vaginalis guanine deaminase, putative 0.0132 0.3951 0.3882
Mycobacterium ulcerans carbon monoxyde dehydrogenase small chain CoxS 0.0039 0.0785 0.1499
Schistosoma mansoni lamin 0.0032 0.0539 0.1013
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0022 0.021 0.049
Brugia malayi TAR-binding protein 0.0142 0.429 1
Trypanosoma cruzi dihydroorotase, putative 0.0019 0.0112 0.0284
Loa Loa (eye worm) TAR-binding protein 0.0142 0.429 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0022 0.021 0.0099
Trypanosoma cruzi imidazolonepropionase, putative 0.0019 0.0112 0.0284
Echinococcus granulosus imidazolonepropionase 0.0019 0.0112 0.021
Schistosoma mansoni dihydropyrimidinase (M38 family) 0.0019 0.0112 0.021
Schistosoma mansoni hypothetical protein 0.0019 0.0112 0.021
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0046 0.1026 0.2597
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0046 0.1026 0.2391
Mycobacterium tuberculosis Probable carbon monoxyde dehydrogenase (small chain) 0.0039 0.0785 0.1705
Entamoeba histolytica guanine deaminase, putative 0.0132 0.3951 0.3882
Echinococcus multilocularis geminin 0.0172 0.5323 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 1 1
Trypanosoma brucei guanine deaminase, putative 0.0132 0.3951 1
Schistosoma mansoni tar DNA-binding protein 0.0142 0.429 0.806
Trichomonas vaginalis xanthine dehydrogenase, putative 0.0204 0.6433 0.6392
Trypanosoma cruzi dihydroorotase, putative 0.0019 0.0112 0.0284
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0022 0.021 0.0457
Onchocerca volvulus 0.0032 0.0539 0.5
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0046 0.1026 1
Echinococcus granulosus dihydropyrimidinase protein 4 0.0019 0.0112 0.021
Echinococcus multilocularis lamin dm0 0.0032 0.0539 0.1013
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0046 0.1026 0.0924
Echinococcus multilocularis lamin 0.0032 0.0539 0.1013
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0142 0.429 1
Schistosoma mansoni aspartate carbamoyltransferase 0.0019 0.0112 0.021
Echinococcus granulosus dihydropyrimidinase 0.0019 0.0112 0.021
Leishmania major dihydroorotase, putative 0.0019 0.0112 0.0284
Mycobacterium ulcerans hydroxydechloroatrazine ethylaminohydrolase 0.0132 0.3951 0.8544
Schistosoma mansoni hypothetical protein 0.0172 0.5323 1
Schistosoma mansoni ap endonuclease 0.0022 0.021 0.0395
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0022 0.021 0.0219
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0046 0.1026 0.1927
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0046 0.1026 0.2391
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0046 0.1026 0.2391
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 1 1
Schistosoma mansoni hypothetical protein 0.0019 0.0112 0.021
Brugia malayi RNA binding protein 0.0142 0.429 1
Brugia malayi RNA recognition motif domain containing protein 0.0142 0.429 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0022 0.021 0.0395
Loa Loa (eye worm) intermediate filament protein 0.0032 0.0539 0.1256
Loa Loa (eye worm) RNA binding protein 0.0142 0.429 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 1 1
Trichomonas vaginalis aldehyde oxidase, putative 0.0204 0.6433 0.6392
Treponema pallidum hypothetical protein 0.0033 0.0587 0.0385
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0309 1 1
Echinococcus granulosus lamin 0.0032 0.0539 0.1013
Trypanosoma cruzi dihydroorotase, putative 0.0019 0.0112 0.0284
Mycobacterium ulcerans carbon monoxyde dehydrogenase medium chain CoxM 0.0069 0.1809 0.3777
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0046 0.1026 0.1927
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0022 0.021 0.0532
Loa Loa (eye worm) hypothetical protein 0.0031 0.0519 0.121
Trichomonas vaginalis ap endonuclease, putative 0.0022 0.021 0.0099
Echinococcus multilocularis tar DNA binding protein 0.0142 0.429 0.806

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 uM Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67 ChEMBL. 11312919
IC50 (binding) = 2 uM Inhibitory activity was determined against Neuraminidase A from influenza virus A/Tokyo/3/67 ChEMBL. 11312919

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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