TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 369.243 | Formula: C10H17FN5O7P
H donors: 6 H acceptors: 7 LogP: -6.78 Rotable bonds: 3
Rule of 5 violations (Lipinski): 1
SMILES: N#Cc1cc(=O)[nH]c(=O)n1[C@@H]1O[C@@H]([C@H]([C@H]1F)O)CP(=O)([O-])[O-].[NH4+].[NH4+]
InChi: 1S/C10H11FN3O7P.2H3N/c11-7-8(16)5(3-22(18,19)20)21-9(7)14-4(2-12)1-6(15)13-10(14)17;;/h1,5,7-9,16H,3H2,(H,13,15,17)(H2,18,19,20);2*1H3/t5-,7-,8-,9-;;/m1../s1
InChiKey: KOZDRNHMBDDABC-BAZBJWKESA-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

No curated genes were found associated with this compound

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
Echinococcus multilocularis	tubulin alpha chain	0.0386	0.5947	0.5947
Trypanosoma cruzi	epsilon tubulin, putative	0.0289	0.3725	0.3725
Leishmania major	gamma-tubulin	0.0289	0.3725	0.3725
Plasmodium falciparum	alpha tubulin 1	0.0386	0.5947	0.5947
Echinococcus multilocularis	tubulin alpha chain	0.0386	0.5947	0.5947
Brugia malayi	Tubulin alpha chain	0.0386	0.5947	0.5947
Schistosoma mansoni	alpha tubulin	0.0386	0.5947	0.5947
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0386	0.5947	0.5947
Brugia malayi	Tubulin gamma chain	0.0289	0.3725	0.3725
Brugia malayi	tubulin alpha-2 chain	0.0386	0.5947	0.5947
Plasmodium vivax	tubulin alpha chain, putative	0.0386	0.5947	0.5947
Loa Loa (eye worm)	hypothetical protein	0.0223	0.2222	0.2222
Brugia malayi	alpha-tubulin	0.0386	0.5947	0.5947
Onchocerca volvulus		0.0163	0.0867	0.5
Loa Loa (eye worm)	alpha-tubulin	0.0386	0.5947	0.5947
Trypanosoma cruzi	tubulin gamma chain	0.0289	0.3725	0.3725
Trichomonas vaginalis	tubulin alpha chain, putative	0.0163	0.0867	0.0867
Toxoplasma gondii	alpha-tubulin I, putative	0.0386	0.5947	0.5947
Giardia lamblia	Alpha-tubulin	0.0386	0.5947	0.5947
Trichomonas vaginalis	tubulin beta chain, putative	0.0386	0.5947	0.5947
Toxoplasma gondii	alpha tubulin TUBA1	0.0386	0.5947	0.5947
Leishmania major	alpha tubulin	0.0386	0.5947	0.5947
Trichomonas vaginalis	tubulin, putative	0.0163	0.0867	0.0867
Loa Loa (eye worm)	tubulin alpha chain	0.0386	0.5947	0.5947
Echinococcus granulosus	tubulin gamma 1 chain	0.0289	0.3725	0.3725
Trichomonas vaginalis	tubulin alpha chain, putative	0.0163	0.0867	0.0867
Echinococcus multilocularis	tubulin alpha 1C chain	0.0386	0.5947	0.5947
Giardia lamblia	Alpha-tubulin	0.0386	0.5947	0.5947
Toxoplasma gondii	tubulin/FtsZ family, GTPase domain-containing protein	0.0289	0.3725	0.3725
Giardia lamblia	Gamma tubulin	0.0289	0.3725	0.3725
Loa Loa (eye worm)	hypothetical protein	0.0386	0.5947	0.5947
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0386	0.5947	0.5947
Trypanosoma cruzi	epsilon tubulin, putative	0.0289	0.3725	0.3725
Trypanosoma brucei	alpha tubulin	0.0386	0.5947	0.5947
Echinococcus multilocularis	tubulin alpha	0.0289	0.3725	0.3725
Trichomonas vaginalis	tubulin beta chain, putative	0.0386	0.5947	0.5947
Trichomonas vaginalis	tubulin beta chain, putative	0.0163	0.0867	0.0867
Echinococcus multilocularis	peroxisome assembly protein 26	0.0386	0.5947	0.5947
Trichomonas vaginalis	tubulin beta chain, putative	0.0386	0.5947	0.5947
Echinococcus granulosus	Tubulin alpha 1 chain	0.0386	0.5947	0.5947
Trichomonas vaginalis	tubulin alpha chain, putative	0.0289	0.3725	0.3725
Leishmania major	alpha tubulin	0.0386	0.5947	0.5947
Plasmodium falciparum	tubulin gamma chain	0.0289	0.3725	0.3725
Leishmania major	epsilon tubulin, putative	0.0289	0.3725	0.3725
Trypanosoma brucei	tubulin gamma chain	0.0289	0.3725	0.3725
Echinococcus multilocularis	tubulin epsilon chain	0.0289	0.3725	0.3725
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0261	0.3088	0.3088
Echinococcus granulosus	peroxisome assembly protein 26	0.0386	0.5947	0.5947
Trypanosoma brucei	beta tubulin	0.0289	0.3725	0.3725
Entamoeba histolytica	tubulin alpha chain, putative	0.0386	0.5947	0.3541
Echinococcus multilocularis	tubulin alpha 3 chain	0.0386	0.5947	0.5947
Trichomonas vaginalis	tubulin beta chain, putative	0.0386	0.5947	0.5947
Echinococcus granulosus	alpha tubulin	0.0386	0.5947	0.5947
Echinococcus granulosus	tubulin subunit TubB	0.0386	0.5947	0.5947
Trypanosoma brucei	epsilon tubulin	0.0289	0.3725	0.3725
Loa Loa (eye worm)	tubulin alpha 2	0.0261	0.3088	0.3088
Leishmania major	alpha tubulin	0.0386	0.5947	0.5947
Brugia malayi	Tubulin beta chain	0.0163	0.0867	0.0867
Echinococcus multilocularis	hypothetical protein	0.0386	0.5947	0.5947
Echinococcus multilocularis	tubulin alpha chain	0.0386	0.5947	0.5947
Leishmania major	alpha tubulin	0.0386	0.5947	0.5947
Entamoeba histolytica	tubulin alpha-1 chain	0.0386	0.5947	0.3541
Echinococcus granulosus	Tubulin alpha 1 chain	0.0386	0.5947	0.5947
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0223	0.2222	0.2222
Echinococcus multilocularis	tubulin subunit TubB	0.0386	0.5947	0.5947
Echinococcus granulosus	tubulin alpha 1C chain	0.0386	0.5947	0.5947
Trypanosoma brucei	epsilon tubulin	0.0289	0.3725	0.3725
Leishmania major	alpha tubulin	0.0386	0.5947	0.5947
Trichomonas vaginalis	tubulin beta chain, putative	0.0386	0.5947	0.5947
Leishmania major	alpha tubulin	0.0386	0.5947	0.5947
Echinococcus granulosus	tubulin alpha	0.0289	0.3725	0.3725
Leishmania major	alpha tubulin	0.0386	0.5947	0.5947
Schistosoma mansoni	tubulin subunit alpha	0.0386	0.5947	0.5947
Trichomonas vaginalis	tubulin gamma chain, putative	0.0289	0.3725	0.3725
Schistosoma mansoni	tubulin subunit epsilon	0.0289	0.3725	0.3725
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0261	0.3088	0.3088
Loa Loa (eye worm)	tubulin alpha 2	0.0261	0.3088	0.3088
Leishmania major	alpha tubulin	0.0386	0.5947	0.5947
Schistosoma mansoni	alpha tubulin	0.0386	0.5947	0.5947
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0386	0.5947	0.5947
Loa Loa (eye worm)	tubulin gamma chain	0.0289	0.3725	0.3725
Loa Loa (eye worm)	tubulin alpha-2 chain	0.0386	0.5947	0.5947
Leishmania major	alpha tubulin	0.0386	0.5947	0.5947
Trypanosoma brucei	alpha tubulin	0.0386	0.5947	0.5947
Trypanosoma brucei	alpha tubulin, putative	0.0163	0.0867	0.0867
Trichomonas vaginalis	tubulin alpha chain, putative	0.0163	0.0867	0.0867
Echinococcus granulosus	Tubulin alpha 1 chain	0.0386	0.5947	0.5947
Echinococcus granulosus	tubulin alpha chain	0.0386	0.5947	0.5947
Loa Loa (eye worm)	tubulin alpha chain	0.0386	0.5947	0.5947
Echinococcus granulosus	tubulin alpha chain	0.0386	0.5947	0.5947
Schistosoma mansoni	alpha tubulin	0.0386	0.5947	0.5947
Loa Loa (eye worm)	tubulin alpha-3 chain	0.0223	0.2222	0.2222
Schistosoma mansoni	tubulin subunit alpha	0.0386	0.5947	0.5947
Echinococcus granulosus	tubulin alpha 1C chain	0.0386	0.5947	0.5947
Echinococcus multilocularis	tubulin alpha chain	0.0386	0.5947	0.5947
Plasmodium vivax	tubulin alpha chain, putative	0.0386	0.5947	0.5947
Echinococcus granulosus	tubulin epsilon chain	0.0289	0.3725	0.3725
Echinococcus multilocularis	tubulin alpha 3 chain	0.0386	0.5947	0.5947
Brugia malayi	tubulin alpha chain - mouse	0.0386	0.5947	0.5947
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0386	0.5947	0.5947
Plasmodium vivax	tubulin epsilon chain, putative	0.0289	0.3725	0.3725
Trichomonas vaginalis	tubulin gamma chain, putative	0.0289	0.3725	0.3725
Echinococcus multilocularis	tubulin alpha 1C chain	0.0386	0.5947	0.5947
Trypanosoma brucei	alpha tubulin	0.0386	0.5947	0.5947
Trypanosoma brucei	epsilon tubulin	0.0289	0.3725	0.3725
Echinococcus granulosus	tubulin alpha chain	0.0386	0.5947	0.5947
Schistosoma mansoni	tubulin subunit alpha	0.0386	0.5947	0.5947
Trichomonas vaginalis	tubulin beta chain, putative	0.0386	0.5947	0.5947
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0163	0.0867	0.0867
Trypanosoma cruzi	alpha tubulin, putative	0.0386	0.5947	0.5947
Plasmodium falciparum	tubulin epsilon chain, putative	0.0289	0.3725	0.3725
Brugia malayi	Tubulin alpha-2 chain	0.0386	0.5947	0.5947
Schistosoma mansoni	tubulin subunit gamma	0.0289	0.3725	0.3725
Leishmania major	alpha tubulin	0.0386	0.5947	0.5947
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0386	0.5947	0.5947
Trypanosoma brucei	alpha tubulin	0.0386	0.5947	0.5947
Trichomonas vaginalis	tubulin, putative	0.0163	0.0867	0.0867
Leishmania major	alpha tubulin	0.0386	0.5947	0.5947
Echinococcus multilocularis	tubulin gamma 1 chain	0.0289	0.3725	0.3725
Loa Loa (eye worm)	hypothetical protein	0.0261	0.3088	0.3088
Echinococcus granulosus	tubulin alpha 3 chain	0.0386	0.5947	0.5947
Echinococcus multilocularis	tubulin alpha chain	0.0386	0.5947	0.5947
Loa Loa (eye worm)	alpha-tubulin	0.0386	0.5947	0.5947
Echinococcus granulosus	tubulin alpha 3 chain	0.0386	0.5947	0.5947
Echinococcus granulosus	tubulin alpha chain	0.0386	0.5947	0.5947
Brugia malayi	Tubulin alpha-2 chain	0.0386	0.5947	0.5947
Echinococcus multilocularis	Tubulin alpha 1 chain	0.0386	0.5947	0.5947
Leishmania major	alpha tubulin	0.0386	0.5947	0.5947
Plasmodium vivax	tubulin gamma chain, putative	0.0289	0.3725	0.3725
Plasmodium falciparum	alpha tubulin 2	0.0386	0.5947	0.5947
Echinococcus granulosus	tubulin alpha chain	0.0386	0.5947	0.5947

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 30 mM	Irreversible inhibition of Methanobacterium thermoautotrophicum 5'-monophosphate decarboxylase	ChEMBL.	21417464
Ki (binding)	= 37 uM	Inhibition of Methanobacterium thermoautotrophicum 5'-monophosphate decarboxylase by VP-ITC microcalorimeter	ChEMBL.	21417464
Ki (binding)	> 2000 uM	Inhibition of human 5'-monophosphate decarboxylase by VP-ITC microcalorimeter	ChEMBL.	21417464
Kinact (binding)	= 2 /hr	Irreversible inhibition of Methanobacterium thermoautotrophicum 5'-monophosphate decarboxylase	ChEMBL.	21417464

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: CHEMBL1765124

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 1511459