TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 495.405 | Formula: C14H22N7O9PS
H donors: 7 H acceptors: 10 LogP: -5.99 Rotable bonds: 8
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)[C@H](C[S+](=NP(=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1cnc2c1ncnc2N)O)(C)[O-])N
InChi: 1S/C14H22N7O9PS/c1-32(28,3-6(15)14(24)25)20-31(26,27)29-2-7-9(22)10(23)13(30-7)21-5-19-8-11(16)17-4-18-12(8)21/h4-7,9-10,13,22-23H,2-3,15H2,1H3,(H4-,16,17,18,20,24,25,26,27,28)/t6-,7+,9+,10+,13+,32?/m0/s1
InChiKey: ZPBYYGXZHJOFIV-XPSMFXCBSA-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	asparagine synthetase (glutamine-hydrolyzing)	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Mycobacterium tuberculosis	Probable asparagine synthetase AsnB	Get druggable targets OG5_127204	All targets in OG5_127204
Plasmodium berghei	asparagine synthetase [glutamine-hydrolyzing]	Get druggable targets OG5_127204	All targets in OG5_127204
Plasmodium vivax	asparagine synthetase [glutamine-hydrolyzing], putative	Get druggable targets OG5_127204	All targets in OG5_127204
Plasmodium falciparum	asparagine synthetase [glutamine-hydrolyzing], putative	Get druggable targets OG5_127204	All targets in OG5_127204
Mycobacterium leprae	Probable asparagine synthetase [glutamine-hydrolyzing] AsnB	Get druggable targets OG5_127204	All targets in OG5_127204
Toxoplasma gondii	asparagine synthetase, putative	Get druggable targets OG5_127204	All targets in OG5_127204
Plasmodium knowlesi	asparagine synthetase [glutamine-hydrolyzing], putative	Get druggable targets OG5_127204	All targets in OG5_127204
Candida albicans	asparagine synthetase	Get druggable targets OG5_127204	All targets in OG5_127204
Candida albicans	asparagine synthetase	Get druggable targets OG5_127204	All targets in OG5_127204
Neospora caninum	hypothetical protein	Get druggable targets OG5_127204	All targets in OG5_127204
Plasmodium yoelii	asparagine synthase, putative	Get druggable targets OG5_127204	All targets in OG5_127204
Mycobacterium ulcerans	asparagine synthetase AsnB	Get druggable targets OG5_127204	All targets in OG5_127204

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	asparagine synthetase domain containing protein	asparagine synthetase (glutamine-hydrolyzing)	540 aa	483 aa	22.1 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0274	0.1656	0.2726
Echinococcus multilocularis	epidermal growth factor receptor	0.0361	0.2421	0.3984
Brugia malayi	Plexin repeat family protein	0.0656	0.5018	0.826
Echinococcus granulosus	insulin receptor	0.0145	0.0516	0.0516
Loa Loa (eye worm)	hypothetical protein	0.0656	0.5018	0.826
Loa Loa (eye worm)	hypothetical protein	0.0274	0.1656	0.2726
Loa Loa (eye worm)	hypothetical protein	0.0382	0.2605	0.4288
Schistosoma mansoni	tyrosine kinase	0.0145	0.0516	0.1028
Trichomonas vaginalis	conserved hypothetical protein	0.012	0.03	0.5
Echinococcus granulosus	semaphorin 1A	0.0274	0.1656	0.1656
Trichomonas vaginalis	conserved hypothetical protein	0.012	0.03	0.5
Echinococcus granulosus	neuroglian	0.0099	0.0119	0.0119
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0176	0.029
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0431	0.3041	0.5006
Trichomonas vaginalis	conserved hypothetical protein	0.012	0.03	0.5
Schistosoma mansoni	tyrosine kinase	0.0214	0.1125	0.2242
Trichomonas vaginalis	conserved hypothetical protein	0.012	0.03	0.5
Loa Loa (eye worm)	hypothetical protein	0.0274	0.1656	0.2726
Schistosoma mansoni	tyrosine kinase	0.0214	0.1125	0.2242
Schistosoma mansoni	hypothetical protein	0.0274	0.1656	0.33
Schistosoma mansoni	hypothetical protein	0.0274	0.1656	0.33
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0214	0.1125	0.1125
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0361	0.2421	0.3984
Echinococcus granulosus	transcription factor collier	0.012	0.03	0.03
Echinococcus granulosus	twitchin	0.0099	0.0119	0.0119
Schistosoma mansoni	tyrosine kinase	0.0169	0.0731	0.1458
Echinococcus multilocularis	insulin receptor	0.0145	0.0516	0.0849
Echinococcus granulosus	semaphorin 5B	0.0274	0.1656	0.1656
Brugia malayi	plexin A	0.0776	0.6075	1
Trichomonas vaginalis	conserved hypothetical protein	0.012	0.03	0.5
Echinococcus multilocularis	transcription factor collier	0.012	0.03	0.0494
Loa Loa (eye worm)	plexin A	0.0776	0.6075	1
Schistosoma mansoni	plexin	0.0656	0.5018	1
Trichomonas vaginalis	conserved hypothetical protein	0.012	0.03	0.5
Echinococcus multilocularis	epidermal growth factor receptor	0.0214	0.1125	0.1852
Schistosoma mansoni	fibrocystin l	0.012	0.03	0.0599
Schistosoma mansoni	semaphorin 5-related	0.0274	0.1656	0.33
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.012	0.03	0.5
Echinococcus multilocularis	roundabout 2	0.0106	0.0176	0.029
Schistosoma mansoni	nephrin	0.0099	0.0119	0.0237
Schistosoma mansoni	tyrosine kinase	0.0145	0.0516	0.1028
Echinococcus multilocularis	plexin a4	0.0776	0.6075	1
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.012	0.03	0.5
Schistosoma mansoni	hypothetical protein	0.012	0.03	0.0599
Brugia malayi	Furin-like cysteine rich region family protein	0.0361	0.2421	0.3984
Brugia malayi	DNA-binding protein LAG-1	0.012	0.03	0.0494
Brugia malayi	hypothetical protein	0.0274	0.1656	0.2726
Loa Loa (eye worm)	hypothetical protein	0.012	0.03	0.0494
Loa Loa (eye worm)	sema domain-containing protein	0.0274	0.1656	0.2726
Schistosoma mansoni	tyrosine kinase	0.0361	0.2421	0.4824
Loa Loa (eye worm)	hypothetical protein	0.0106	0.0176	0.029
Loa Loa (eye worm)	hypothetical protein	0.012	0.03	0.0494
Trichomonas vaginalis	conserved hypothetical protein	0.012	0.03	0.5
Echinococcus multilocularis	hypothetical protein	0.0274	0.1656	0.2726
Schistosoma mansoni	tyrosine kinase	0.0169	0.0731	0.1458
Echinococcus multilocularis		0.0098	0.011	0.0181
Loa Loa (eye worm)	hypothetical protein	0.0092	0.0057	0.0094
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.012	0.03	0.5
Loa Loa (eye worm)	hypothetical protein	0.0274	0.1656	0.2726
Echinococcus multilocularis	neuroglian	0.0099	0.0119	0.0196
Loa Loa (eye worm)	hypothetical protein	0.0274	0.1656	0.2726
Echinococcus multilocularis	semaphorin 5B	0.0274	0.1656	0.2726
Echinococcus multilocularis	exocyst complex component 2	0.012	0.03	0.0494
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0145	0.0516	0.0849
Schistosoma mansoni	tyrosine kinase	0.0169	0.0731	0.1458
Entamoeba histolytica	protein kinase domain containing protein	0.0165	0.0694	1
Onchocerca volvulus	Tyrosine kinase homolog	0.0353	0.2347	0.2054
Brugia malayi	hypothetical protein	0.0274	0.1656	0.2726
Echinococcus granulosus	plexin a4	0.0776	0.6075	0.6075
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.012	0.03	0.5
Trichomonas vaginalis	Clan MA, family M8, leishmanolysin-like metallopeptidase	0.012	0.03	0.5
Brugia malayi	Protein kinase domain containing protein	0.0145	0.0516	0.0849
Echinococcus granulosus	exocyst complex component 2	0.012	0.03	0.03
Brugia malayi	Probable exocyst complex component Sec5	0.012	0.03	0.0494
Echinococcus granulosus	epidermal growth factor receptor	0.0361	0.2421	0.2421
Brugia malayi	Sema domain containing protein	0.0274	0.1656	0.2726
Onchocerca volvulus		0.0656	0.5018	1
Entamoeba histolytica	tyrosin kinase, putative	0.0165	0.0694	1
Schistosoma mansoni	hypothetical protein	0.012	0.03	0.0599
Echinococcus granulosus	epidermal growth factor receptor	0.0214	0.1125	0.1125
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0431	0.3041	0.5006
Loa Loa (eye worm)	hypothetical protein	0.0274	0.1656	0.2726
Loa Loa (eye worm)	TK/INSR protein kinase	0.0145	0.0516	0.0849
Schistosoma mansoni	cell adhesion molecule	0.0092	0.0057	0.0113
Loa Loa (eye worm)	hypothetical protein	0.012	0.03	0.0494
Echinococcus granulosus	roundabout 2	0.0106	0.0176	0.0176
Brugia malayi	Sema domain containing protein	0.0274	0.1656	0.2726
Onchocerca volvulus		0.0294	0.1834	0.0529
Schistosoma mansoni	plexin	0.0382	0.2605	0.5191
Schistosoma mansoni	hypothetical protein	0.0382	0.2605	0.5191
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0145	0.0516	0.0516
Loa Loa (eye worm)	hypothetical protein	0.012	0.03	0.0494
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0092	0.0057	0.0057
Loa Loa (eye worm)	sema domain-containing protein	0.0274	0.1656	0.2726
Brugia malayi	IPT/TIG domain containing protein	0.012	0.03	0.0494

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 2.5 nM	Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as assessed as overall inhibition constant for ammonia dependent production of inorganic pyrophosphate by spectrophotometry analysis	ChEMBL.	22951255
Ki (binding)	= 24 nM	Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as overall inhibition constant for glutamine dependent production of inorganic pyrophosphate by spectrophotometry analysis	ChEMBL.	22951255
Ki (binding)	= 280 nM	Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as assessed as initial inhibition constant for ammonia dependent production of inorganic pyrophosphate by spectrophotometry analysis	ChEMBL.	22951255
Ki (binding)	= 1000 nM	Inhibition of human recombinant ASNS expressed in Sf9 cells assessed as initial inhibition constant for glutamine dependent production of inorganic pyrophosphate by spectrophotometry analysis	ChEMBL.	22951255
Ki (binding)	= 10 uM	Inhibition of human recombinant ASNS expressed in Sf9 insect cells assessed as overall inhibition constant	ChEMBL.	19683931
Ki (binding)	= 20 uM	Inhibition of human recombinant ASNS expressed in Sf9 insect cells	ChEMBL.	19683931

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: CHEMBL1627258

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 1470952