TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 374.386 | Formula: C16H26N2O8
H donors: 6 H acceptors: 7 LogP: -1.13 Rotable bonds: 11
Rule of 5 violations (Lipinski): 2
SMILES: CCCCC(=O)NC[C@@H]([C@@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
InChi: 1S/C16H26N2O8/c1-3-4-5-12(22)17-7-10(21)14(23)15-13(18-8(2)19)9(20)6-11(26-15)16(24)25/h6,9-10,13-15,20-21,23H,3-5,7H2,1-2H3,(H,17,22)(H,18,19)(H,24,25)/t9-,10-,13+,14-,15+/m0/s1
InChiKey: XVGFMAMZJCDOSQ-MHCWDXNASA-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
Homo sapiens	sialidase 1 (lysosomal sialidase)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trichomonas vaginalis	Sialidase-1 precursor, putative	Get druggable targets OG5_134817	All targets in OG5_134817
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_134817	All targets in OG5_134817
Trichomonas vaginalis	conserved hypothetical protein	Get druggable targets OG5_134817	All targets in OG5_134817

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
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.002	0.0142
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0018	0.002	0.0142
Loa Loa (eye worm)	acetyltransferase	0.0149	0.1428	1
Echinococcus granulosus	ecdysone induced protein 78C	0.0018	0.002	0.0058
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0018	0.002	0.0058
Trichomonas vaginalis	D-aminoacylase, putative	0.011	0.1015	0.0985
Schistosoma mansoni	thyroid hormone receptor	0.0018	0.002	0.0058
Schistosoma mansoni	ap endonuclease	0.0019	0.0033	0.0094
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0019	0.0033	0.0328
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.1015	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.002	0.0142
Mycobacterium ulcerans	esterase/lipase LipP	0.011	0.1015	1
Schistosoma mansoni	thyroid hormone receptor	0.0018	0.002	0.0058
Brugia malayi	nuclear receptor NHR-88	0.0018	0.002	0.0142
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0018	0.002	0.0058
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0019	0.0033	0.0094
Brugia malayi	Steroid receptor seven-up type 2	0.0018	0.002	0.0142
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0018	0.002	0.0058
Mycobacterium tuberculosis	Probable hydrolase	0.011	0.1015	0.1367
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0018	0.002	0.0058
Trichomonas vaginalis	esterase, putative	0.011	0.1015	0.0985
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0018	0.002	0.0142
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0018	0.002	0.0142
Loa Loa (eye worm)	hypothetical protein	0.011	0.1015	0.7107
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.0142
Mycobacterium ulcerans	hypothetical protein	0.011	0.1015	1
Loa Loa (eye worm)	hypothetical protein	0.011	0.1015	0.7107
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0018	0.002	0.0142
Mycobacterium tuberculosis	Conserved protein	0.011	0.1015	0.1367
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.0142
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0145	0.1383	0.3929
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0018	0.002	0.0058
Brugia malayi	exodeoxyribonuclease III family protein	0.0019	0.0033	0.0233
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0018	0.002	0.0058
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0018	0.002	0.0142
Mycobacterium tuberculosis	Probable lipase LipE	0.011	0.1015	0.1367
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0018	0.002	0.0058
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0019	0.0033	0.0045
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.011	0.1015	0.2883
Loa Loa (eye worm)	steroid hormone receptor	0.0018	0.002	0.0142
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0018	0.002	0.0058
Brugia malayi	ecdysteroid receptor	0.0018	0.002	0.0142
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0033	0.0328
Schistosoma mansoni	RAR-like nuclear receptor	0.0018	0.002	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.0142
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0019	0.0033	0.0328
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0019	0.0033	0.0328
Trypanosoma cruzi	hypothetical protein, conserved	0.011	0.1015	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0018	0.002	0.0058
Loa Loa (eye worm)	hypothetical protein	0.011	0.1015	0.7107
Brugia malayi	Nuclear hormone receptor-like 1	0.0018	0.002	0.0142
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.002	0.0058
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.011	0.1015	0.2883
Schistosoma mansoni	nuclear hormone receptor	0.0018	0.002	0.0058
Trypanosoma brucei	hypothetical protein, conserved	0.011	0.1015	1
Schistosoma mansoni	retinoic acid receptor RXR	0.0018	0.002	0.0058
Leishmania major	hypothetical protein, conserved	0.011	0.1015	1
Echinococcus granulosus	geminin	0.0343	0.352	1
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.0142
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.0142
Trichomonas vaginalis	penicillin-binding protein, putative	0.011	0.1015	0.0985
Brugia malayi	beta-lactamase	0.011	0.1015	0.7107
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0019	0.0033	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.011	0.1015	0.2883
Brugia malayi	steroid hormone receptor	0.0018	0.002	0.0142
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0018	0.002	0.0142
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0019	0.0033	0.5
Loa Loa (eye worm)	hypothetical protein	0.011	0.1015	0.7107
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0018	0.002	0.0058
Echinococcus granulosus	FTZ F1 alpha	0.0018	0.002	0.0058
Plasmodium vivax	hypothetical protein, conserved	0.011	0.1015	1
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0019	0.0033	0.0233
Schistosoma mansoni	coup transcription factor	0.0018	0.002	0.0058
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.0142
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0018	0.002	0.0058
Toxoplasma gondii	exonuclease III APE	0.0019	0.0033	0.0328
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.0142
Toxoplasma gondii	ABC1 family protein	0.011	0.1015	1
Onchocerca volvulus		0.011	0.1015	1
Brugia malayi	beta-lactamase family protein	0.011	0.1015	0.7107
Entamoeba histolytica	acetyltransferase, GNAT family	0.004	0.0257	1
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.011	0.1015	0.7107
Toxoplasma gondii	histone lysine acetyltransferase GCN5-B	0.0044	0.0297	0.2923
Mycobacterium tuberculosis	Probable esterase/lipase LipP	0.011	0.1015	0.1367
Brugia malayi	beta-lactamase family protein	0.011	0.1015	0.7107
Mycobacterium leprae	conserved hypothetical protein	0.011	0.1015	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0018	0.002	0.0142
Plasmodium falciparum	histone acetyltransferase GCN5	0.004	0.0257	1
Loa Loa (eye worm)	hypothetical protein	0.011	0.1015	0.7107
Trichomonas vaginalis	Sialidase-1 precursor, putative	0.0945	1	1
Mycobacterium tuberculosis	Conserved protein	0.011	0.1015	0.1367
Loa Loa (eye worm)	hypothetical protein	0.0018	0.002	0.0142
Schistosoma mansoni	hypothetical protein	0.0343	0.352	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.002	0.0142
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0018	0.002	0.0058
Mycobacterium tuberculosis	Possible conserved lipoprotein LpqK	0.011	0.1015	0.1367
Trichomonas vaginalis	cat eye syndrome critical region protein 2, cscr2, putative	0.0044	0.0297	0.0264
Plasmodium vivax	histone acetyltransferase GCN5, putative	0.0044	0.0297	0.2923
Toxoplasma gondii	histone lysine acetyltransferase GCN5-A	0.0044	0.0297	0.2923
Brugia malayi	nuclear hormone receptor	0.0018	0.002	0.0142
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0018	0.002	0.0058
Brugia malayi	photoreceptor-specific nuclear receptor	0.0018	0.002	0.0142
Giardia lamblia	Histone acetyltransferase GCN5	0.004	0.0257	1
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0033	0.0328
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.011	0.1015	0.7107
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0018	0.002	0.0142
Echinococcus multilocularis	ecdysone induced protein 78C	0.0018	0.002	0.0058
Schistosoma mansoni	ap endonuclease	0.0019	0.0033	0.0094
Echinococcus granulosus	beta LACTamase domain containing family member	0.011	0.1015	0.2883
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0018	0.002	0.0058
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0018	0.002	0.0142
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0019	0.0033	0.1292
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0018	0.002	0.0142
Mycobacterium tuberculosis	Probable lipase LipD	0.011	0.1015	0.1367
Trichomonas vaginalis	bromodomain-containing protein, putative	0.0044	0.0297	0.0264
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0018	0.002	0.0142
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0018	0.002	0.0058
Mycobacterium tuberculosis	Probable esterase LipL	0.011	0.1015	0.1367
Trichomonas vaginalis	D-aminoacylase, putative	0.011	0.1015	0.0985
Schistosoma mansoni	hypothetical protein	0.0343	0.352	1
Mycobacterium tuberculosis	Conserved protein	0.011	0.1015	0.1367
Trichomonas vaginalis	penicillin-binding protein, putative	0.011	0.1015	0.0985
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.011	0.1015	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.002	0.0058
Trichomonas vaginalis	conserved hypothetical protein	0.0587	0.6153	0.614
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0018	0.002	0.0058
Loa Loa (eye worm)	hypothetical protein	0.011	0.1015	0.7107
Mycobacterium tuberculosis	Probable conserved lipoprotein	0.011	0.1015	0.1367
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0018	0.002	0.0142
Echinococcus multilocularis	geminin	0.0343	0.352	1
Echinococcus granulosus	histone acetyltransferase KAT2B	0.0044	0.0297	0.0843
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0705	0.7425	1
Brugia malayi	acetyltransferase, GNAT family protein	0.0149	0.1428	1
Mycobacterium ulcerans	beta-lactamase	0.011	0.1015	1
Echinococcus multilocularis	gcn5proteinral control of amino acid synthesis	0.0149	0.1428	0.4057
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0018	0.002	0.0058
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0018	0.002	0.0058
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0018	0.002	0.0142
Echinococcus multilocularis	FTZ F1 alpha	0.0018	0.002	0.0058
Mycobacterium ulcerans	lipase LipD	0.011	0.1015	1
Trichomonas vaginalis	D-aminoacylase, putative	0.011	0.1015	0.0985
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0018	0.002	0.0142
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0018	0.002	0.0142
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0018	0.002	0.0058
Onchocerca volvulus		0.011	0.1015	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0019	0.0033	0.0094
Mycobacterium leprae	Probable lipase LipE	0.011	0.1015	0.5
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0018	0.002	0.0142
Loa Loa (eye worm)	beta-lactamase	0.011	0.1015	0.7107
Schistosoma mansoni	gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2	0.0149	0.1428	0.4057
Onchocerca volvulus		0.011	0.1015	1
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0018	0.002	0.0142

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.01 mM	Inhibition of Homo sapiens (human) NEU1 expressed in HEK293 cells using 4MU-NeuAc as substrate after 10 to 30 min by fluorometric analysis	ChEMBL.	No reference
IC50 (binding)	> 1 mM	Inhibition of Homo sapiens (human) NEU4 expressed in HEK293 cells using 4MU-NeuAc as substrate after 10 to 30 min by fluorometric analysis	ChEMBL.	No reference
IC50 (binding)	> 1 mM	Inhibition of Homo sapiens (human) NEU3 expressed in HEK293 cells using mixed ganglioside as substrate after 10 to 30 min by fluorometric analysis	ChEMBL.	No reference
IC50 (binding)	> 1 mM	Inhibition of Homo sapiens (human) NEU2 expressed in HEK293 cells using 4MU-NeuAc as substrate after 10 to 30 min by fluorometric analysis	ChEMBL.	No reference
IC50 (binding)	= 10 uM	Inhibition of human NEU1 expressed in HEK293 cells	ChEMBL.	18068975
IC50 (binding)	= 10 uM	Inhibition of human NEU1 expressed in HEK293 cells	ChEMBL.	18068975
IC50 (binding)	> 1000 uM	Inhibition of human NEU2 expressed in HEK293 cells	ChEMBL.	18068975
IC50 (binding)	> 1000 uM	Inhibition of human NEU3 expressed in HEK293 cells	ChEMBL.	18068975
IC50 (binding)	> 1000 uM	Inhibition of human NEU4 expressed in HEK293 cells	ChEMBL.	18068975
IC50 (binding)	> 1000 uM	Inhibition of human NEU2 expressed in HEK293 cells	ChEMBL.	18068975
IC50 (binding)	> 1000 uM	Inhibition of human NEU3 expressed in HEK293 cells	ChEMBL.	18068975
IC50 (binding)	> 1000 uM	Inhibition of human NEU4 expressed in HEK293 cells	ChEMBL.	18068975
Ratio IC50 (binding)	> 200	Selectivity of human NEU1 over human NEU2 relative to DANA	ChEMBL.	18068975
Ratio IC50 (binding)	> 200	Selectivity of human NEU1 over human NEU3 relative to DANA	ChEMBL.	18068975
Ratio IC50 (binding)	> 200	Selectivity of human NEU1 over human NEU4 relative to DANA	ChEMBL.	18068975

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: CHEMBL252264

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 505895