TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 386.357 | Formula: C15H22N4O8
H donors: 5 H acceptors: 8 LogP: -1.75 Rotable bonds: 9
Rule of 5 violations (Lipinski): 1
SMILES: CCOc1nnn(c1)C[C@H]([C@H]([C@@H]1OC(=C[C@@H]([C@H]1NC(=O)C)O)C(=O)O)O)O
InChi: 1S/C15H22N4O8/c1-3-26-11-6-19(18-17-11)5-9(22)13(23)14-12(16-7(2)20)8(21)4-10(27-14)15(24)25/h4,6,8-9,12-14,21-23H,3,5H2,1-2H3,(H,16,20)(H,24,25)/t8-,9+,12+,13+,14+/m0/s1
InChiKey: AYYGPPXPBVWOSA-ZZEHVWSGSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	sialidase 4	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

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0145	0.0418
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0145	0.0418
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.0022	0.0457	0.5
Schistosoma mansoni	ap endonuclease	0.0022	0.0457	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0145	0.0418
Onchocerca volvulus	Protein ultraspiracle homolog	0.0011	0.0145	0.5
Schistosoma mansoni	coup transcription factor	0.0011	0.0145	0.3166
Brugia malayi	nuclear hormone receptor	0.0011	0.0145	0.0418
Brugia malayi	ecdysteroid receptor	0.0011	0.0145	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0145	0.0418
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.0011	0.0145	0.3166
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.0011	0.0145	0.5
Loa Loa (eye worm)	MH2 domain-containing protein	0.0127	0.346	1
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0145	0.3166
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.0011	0.0145	0.0418
Loa Loa (eye worm)	Smad1	0.0009	0.0085	0.0245
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.0011	0.0145	0.3166
Brugia malayi	steroid hormone receptor	0.0011	0.0145	0.0418
Echinococcus granulosus	smad	0.0009	0.0085	0.1856
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.0022	0.0457	0.5
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.0457	0.5
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.0022	0.0457	0.5
Echinococcus multilocularis	TGF beta signal transducer SmadC	0.0009	0.0085	0.1856
Schistosoma mansoni	smad	0.0009	0.0085	0.1856
Onchocerca volvulus		0.0011	0.0145	0.5
Echinococcus granulosus	Smad4	0.0009	0.0085	0.1856
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.0011	0.0145	0.0418
Brugia malayi	MH2 domain containing protein	0.0127	0.346	1
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.0011	0.0145	0.3166
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0145	0.0418
Schistosoma mansoni	nuclear hormone receptor	0.0011	0.0145	0.3166
Schistosoma mansoni	RAR-like nuclear receptor	0.0011	0.0145	0.3166
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.0011	0.0145	0.0418
Treponema pallidum	exodeoxyribonuclease (exoA)	0.0022	0.0457	0.5
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0145	0.0418
Echinococcus granulosus	ecdysone induced protein 78C	0.0011	0.0145	0.3166
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0145	0.0418
Loa Loa (eye worm)	MH2 domain-containing protein	0.0009	0.0085	0.0245
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.0011	0.0145	0.3166
Schistosoma mansoni	ap endonuclease	0.0022	0.0457	1
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.0022	0.0457	0.5
Brugia malayi	MH1 domain containing protein	0.0009	0.0085	0.0245
Echinococcus multilocularis	smad	0.0009	0.0085	0.1856
Loa Loa (eye worm)	exodeoxyribonuclease III family protein	0.0022	0.0457	0.132
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.0011	0.0145	0.3166
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0085	0.1856
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.0011	0.0145	0.0418
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.0011	0.0145	0.0418
Brugia malayi	Smad1	0.0009	0.0085	0.0245
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.0011	0.0145	0.0418
Brugia malayi	exodeoxyribonuclease III family protein	0.0022	0.0457	0.132
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.0011	0.0145	0.0418
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.0011	0.0145	0.0418
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.0011	0.0145	0.3166
Brugia malayi	MH2 domain containing protein	0.0009	0.0085	0.0245
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0145	0.0418
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0145	0.3166
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.0011	0.0145	0.0418
Brugia malayi	photoreceptor-specific nuclear receptor	0.0011	0.0145	0.0418
Schistosoma mansoni	retinoic acid receptor RXR	0.0011	0.0145	0.3166
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.0011	0.0145	0.3166
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.0011	0.0145	0.0418
Echinococcus multilocularis	mothers against decapentaplegic 5	0.0009	0.0085	0.1856
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0085	0.1856
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.0011	0.0145	0.3166
Echinococcus granulosus	DNA apurinic or apyrimidinic site lyase	0.0022	0.0457	1
Echinococcus multilocularis	DNA (apurinic or apyrimidinic site) lyase	0.0022	0.0457	1
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.0011	0.0145	0.3166
Echinococcus multilocularis	FTZ F1 alpha	0.0011	0.0145	0.3166
Schistosoma mansoni	thyroid hormone receptor	0.0011	0.0145	0.3166
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0145	0.0418
Loa Loa (eye worm)	steroid hormone receptor	0.0011	0.0145	0.0418
Schistosoma mansoni	smad1 5 8 and	0.0009	0.0085	0.1856
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0145	0.0418
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.0011	0.0145	0.0418
Brugia malayi	MH1 domain containing protein	0.0009	0.0085	0.0245
Brugia malayi	nuclear receptor NHR-88	0.0011	0.0145	0.0418
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0011	0.0145	0.3166
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.0022	0.0457	0.5
Brugia malayi	Steroid receptor seven-up type 2	0.0011	0.0145	0.0418
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.0022	0.0457	0.5
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.0011	0.0145	0.3166
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.0011	0.0145	0.3166
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.0011	0.0145	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.0011	0.0145	0.0418
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.0011	0.0145	0.0418
Schistosoma mansoni	Smad4	0.0009	0.0085	0.1856
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.0011	0.0145	0.3166
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.0011	0.0145	0.3166
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.0011	0.0145	0.0418
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.0022	0.0457	0.5
Toxoplasma gondii	exonuclease III APE	0.0022	0.0457	0.5
Trichomonas vaginalis	Sialidase-1 precursor, putative	0.0357	1	1
Loa Loa (eye worm)	hypothetical protein	0.0011	0.0145	0.0418
Brugia malayi	MH2 domain containing protein	0.0009	0.0085	0.0245
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.0022	0.0457	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.0011	0.0145	0.0418
Schistosoma mansoni	TGF-beta signal transducer Smad2	0.0009	0.0085	0.1856
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.0011	0.0145	0.3166
Echinococcus multilocularis	Smad4	0.0009	0.0085	0.1856
Onchocerca volvulus	Bile acid receptor homolog	0.0011	0.0145	0.5
Echinococcus granulosus	mothers against decapentaplegic 5	0.0009	0.0085	0.1856
Loa Loa (eye worm)	transcription factor SMAD2	0.0127	0.346	1
Echinococcus granulosus	FTZ F1 alpha	0.0011	0.0145	0.3166
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0145	0.3166
Brugia malayi	Nuclear hormone receptor-like 1	0.0011	0.0145	0.0418
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.0022	0.0457	0.5
Loa Loa (eye worm)	MH1 domain-containing protein	0.0009	0.0085	0.0245
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.0011	0.0145	0.0418
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.0011	0.0145	0.3166
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.0011	0.0145	0.3166
Echinococcus multilocularis	ecdysone induced protein 78C	0.0011	0.0145	0.3166
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.0011	0.0145	0.3166
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.0022	0.0457	0.5
Echinococcus granulosus	TGF beta signal transducer SmadC	0.0009	0.0085	0.1856
Schistosoma mansoni	steroid hormone receptor ad4bp	0.0011	0.0145	0.3166

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 3.6 uM	Inhibition of human NEU4 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis	ChEMBL.	24900705
IC50 (binding)	= 90 uM	Inhibition of human NEU3 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis	ChEMBL.	24900705
IC50 (binding)	= 130 uM	Inhibition of human NEU2 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis	ChEMBL.	24900705
IC50 (binding)	= 170 uM	Inhibition of human NEU1 using 4-MU-NANA as substrate preincubated for 15 mins before substrate addition measured after 30 mins by fluorescence plate reader analysis	ChEMBL.	24900705
IC50 (binding)	= 300 uM	Inhibition of human neuraminidase 3 assessed as inhibition of 4-methylumbelliferyl-alpha-D-glucopyranoside hydrolysis by fluorescence assay	ChEMBL.	21036040

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: CHEMBL1289540

Bibliographic References

2 literature references were 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 1264755