TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 490.194 | Formula: C11H17N4O12P3
H donors: 5 H acceptors: 9 LogP: -4.71 Rotable bonds: 8
Rule of 5 violations (Lipinski): 1
SMILES: O=C1C(=NCc2c1ncn2[C@H]1CC[C@H](O1)COP(=O)(OP(=O)(OP(=O)(O)O)O)O)N
InChi: 1S/C11H17N4O12P3/c12-11-10(16)9-7(3-13-11)15(5-14-9)8-2-1-6(25-8)4-24-29(20,21)27-30(22,23)26-28(17,18)19/h5-6,8H,1-4H2,(H2,12,13)(H,20,21)(H,22,23)(H2,17,18,19)/t6-,8+/m0/s1
InChiKey: UOKJOXGBXPVQIX-POYBYMJQSA-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
Human immunodeficiency virus 1	Human immunodeficiency virus type 1 reverse transcriptase	Starlite/ChEMBL	References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Trypanosoma brucei	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608
Plasmodium yoelii	integrase-related	Get druggable targets OG5_139608	All targets in OG5_139608
Schistosoma mansoni	hypothetical protein	Get druggable targets OG5_139608	All targets in OG5_139608
Trypanosoma congolense	RNA helicase, putative	Get druggable targets OG5_139608	All targets in OG5_139608

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
Loa Loa (eye worm)	tubulin alpha chain	0.014	0.1072	0.1281
Leishmania major	beta tubulin	0.0254	0.2833	1
Trypanosoma brucei	alpha tubulin	0.014	0.1072	0.2633
Trichomonas vaginalis	tubulin alpha chain, putative	0.0254	0.2833	1
Echinococcus granulosus	insulin receptor	0.0195	0.1926	0.1244
Leishmania major	beta tubulin	0.0254	0.2833	1
Leishmania major	beta tubulin	0.0254	0.2833	1
Leishmania major	beta tubulin	0.0254	0.2833	1
Loa Loa (eye worm)	hypothetical protein	0.0088	0.0249	0.0298
Leishmania major	beta tubulin	0.0254	0.2833	1
Schistosoma mansoni	tyrosine kinase	0.0323	0.3914	0.3633
Leishmania major	beta tubulin	0.0254	0.2833	1
Trichomonas vaginalis	tubulin beta chain, putative	0.014	0.1072	0.3782
Trichomonas vaginalis	tubulin gamma chain, putative	0.0254	0.2833	1
Echinococcus multilocularis	tubulin alpha 1C chain	0.014	0.1072	0.0317
Echinococcus multilocularis	Tubulin beta 2C chain	0.0254	0.2833	0.2228
Giardia lamblia	Alpha-tubulin	0.014	0.1072	0.1422
Leishmania major	beta tubulin	0.0254	0.2833	1
Echinococcus granulosus	Tubulin alpha 1 chain	0.014	0.1072	0.0317
Echinococcus multilocularis	Tubulin beta 2C chain	0.0254	0.2833	0.2228
Loa Loa (eye worm)	alpha-tubulin	0.014	0.1072	0.1281
Schistosoma mansoni	tubulin subunit alpha	0.014	0.1072	0.0659
Echinococcus multilocularis	tubulin alpha 3 chain	0.014	0.1072	0.0317
Loa Loa (eye worm)	tubulin alpha 2	0.0088	0.0249	0.0298
Plasmodium falciparum	alpha tubulin 2	0.014	0.1072	0.1422
Loa Loa (eye worm)	tubulin beta-4 chain	0.0254	0.2833	0.3388
Toxoplasma gondii	alpha-tubulin I, putative	0.014	0.1072	0.1422
Schistosoma mansoni	tyrosine kinase	0.0328	0.3986	0.3708
Echinococcus multilocularis	Tubulin beta 2C chain	0.0254	0.2833	0.2228
Schistosoma mansoni	tubulin subunit alpha	0.014	0.1072	0.0659
Leishmania major	beta tubulin	0.0254	0.2833	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0122	0.078	0.2751
Echinococcus granulosus	tubulin alpha 3 chain	0.014	0.1072	0.0317
Loa Loa (eye worm)	hypothetical protein	0.014	0.1072	0.1281
Loa Loa (eye worm)	tubulin gamma chain	0.0122	0.078	0.0932
Echinococcus granulosus	alpha tubulin	0.014	0.1072	0.0317
Trichomonas vaginalis	tubulin beta chain, putative	0.0254	0.2833	1
Leishmania major	alpha tubulin	0.014	0.1072	0.1422
Echinococcus granulosus	tubulin alpha chain	0.014	0.1072	0.0317
Loa Loa (eye worm)	tubulin alpha chain	0.014	0.1072	0.1281
Echinococcus granulosus	Tubulin beta 2C chain	0.0254	0.2833	0.2228
Echinococcus multilocularis	tubulin alpha chain	0.014	0.1072	0.0317
Leishmania major	alpha tubulin	0.014	0.1072	0.1422
Plasmodium vivax	tubulin beta chain, putative	0.0254	0.2833	1
Echinococcus multilocularis	tubulin subunit beta	0.0254	0.2833	0.2228
Loa Loa (eye worm)	TK/INSR protein kinase	0.0195	0.1926	0.2303
Schistosoma mansoni	tyrosine kinase	0.0195	0.1926	0.1553
Echinococcus multilocularis	hypothetical protein	0.014	0.1072	0.0317
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0254	0.2833	1
Schistosoma mansoni	tubulin subunit gamma	0.0122	0.078	0.0353
Trichomonas vaginalis	tubulin epsilon chain, putative	0.014	0.1072	0.3782
Echinococcus granulosus	tubulin alpha 1C chain	0.014	0.1072	0.0317
Plasmodium vivax	tubulin alpha chain, putative	0.014	0.1072	0.1422
Schistosoma mansoni	tubulin subunit epsilon	0.0122	0.078	0.0353
Leishmania major	beta tubulin	0.0254	0.2833	1
Leishmania major	alpha tubulin	0.014	0.1072	0.1422
Brugia malayi	Tubulin beta-1 chain	0.0254	0.2833	0.2708
Schistosoma mansoni	tubulin subunit beta	0.0254	0.2833	0.2502
Echinococcus granulosus	tubulin alpha 3 chain	0.014	0.1072	0.0317
Trypanosoma brucei	alpha tubulin	0.014	0.1072	0.2633
Leishmania major	beta tubulin	0.0254	0.2833	1
Trypanosoma brucei	beta tubulin	0.0122	0.078	0.1412
Schistosoma mansoni	tubulin subunit beta	0.0254	0.2833	0.2502
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0195	0.1926	0.1244
Brugia malayi	Furin-like cysteine rich region family protein	0.0609	0.8363	1
Giardia lamblia	Alpha-tubulin	0.014	0.1072	0.1422
Leishmania major	beta tubulin	0.0254	0.2833	1
Schistosoma mansoni	tubulin subunit beta	0.0254	0.2833	0.2502
Schistosoma mansoni	tyrosine kinase	0.0714	1	1
Echinococcus granulosus	epidermal growth factor receptor	0.0328	0.3986	0.3478
Loa Loa (eye worm)	BEN-1 protein	0.0254	0.2833	0.3388
Plasmodium falciparum	tubulin beta chain	0.0254	0.2833	1
Brugia malayi	Protein kinase domain containing protein	0.0195	0.1926	0.1512
Trichomonas vaginalis	tubulin epsilon chain, putative	0.014	0.1072	0.3782
Trichomonas vaginalis	tubulin beta chain, putative	0.014	0.1072	0.3782
Toxoplasma gondii	alpha tubulin TUBA1	0.014	0.1072	0.1422
Toxoplasma gondii	beta tubulin	0.0254	0.2833	1
Echinococcus multilocularis	tubulin subunit TubB	0.014	0.1072	0.0317
Plasmodium vivax	tubulin alpha chain, putative	0.014	0.1072	0.1422
Echinococcus granulosus	Tubulin beta 2C chain	0.0254	0.2833	0.2228
Trypanosoma brucei	alpha tubulin	0.014	0.1072	0.2633
Loa Loa (eye worm)	tubulin beta chain	0.0254	0.2833	0.3388
Trypanosoma brucei	epsilon tubulin	0.0122	0.078	0.1412
Entamoeba histolytica	tubulin alpha chain, putative	0.014	0.1072	0.1422
Brugia malayi	Tubulin alpha-2 chain	0.014	0.1072	0.0385
Plasmodium falciparum	alpha tubulin 1	0.014	0.1072	0.1422
Loa Loa (eye worm)	alpha-tubulin	0.014	0.1072	0.1281
Echinococcus granulosus	Tubulin alpha 1 chain	0.014	0.1072	0.0317
Schistosoma mansoni	tubulin subunit alpha	0.014	0.1072	0.0659
Trypanosoma brucei	epsilon tubulin	0.0122	0.078	0.1412
Echinococcus granulosus	tubulin alpha chain	0.014	0.1072	0.0317
Echinococcus multilocularis	tyrosine protein kinase shark	0.0714	1	1
Echinococcus multilocularis		0.0188	0.1813	0.1121
Giardia lamblia	Beta tubulin	0.0254	0.2833	1
Schistosoma mansoni	tyrosine kinase	0.0609	0.8363	0.8287
Brugia malayi	Tubulin alpha-2 chain	0.014	0.1072	0.0385
Loa Loa (eye worm)	beta-tubulin	0.0254	0.2833	0.3388
Echinococcus granulosus	tubulin beta 1 chain	0.0254	0.2833	0.2228
Echinococcus granulosus	tubulin alpha chain	0.014	0.1072	0.0317
Entamoeba histolytica	tubulin family protein	0.0254	0.2833	1
Echinococcus multilocularis	tubulin alpha chain	0.014	0.1072	0.0317
Leishmania major	alpha tubulin	0.014	0.1072	0.1422
Leishmania major	alpha tubulin	0.014	0.1072	0.1422
Trypanosoma brucei	beta tubulin	0.0254	0.2833	1
Leishmania major	beta tubulin	0.0254	0.2833	1
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.014	0.1072	0.3782
Trypanosoma brucei	tubulin gamma chain	0.0122	0.078	0.1412
Schistosoma mansoni	tyrosine kinase	0.0328	0.3986	0.3708
Echinococcus granulosus	tubulin subunit TubB	0.014	0.1072	0.0317
Trichomonas vaginalis	tubulin beta chain, putative	0.014	0.1072	0.3782
Trichomonas vaginalis	tubulin alpha-1 chain, putative	0.0088	0.0249	0.088
Trichomonas vaginalis	tubulin beta chain, putative	0.014	0.1072	0.3782
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0195	0.1926	0.1244
Leishmania major	beta tubulin	0.0254	0.2833	1
Giardia lamblia	Beta tubulin	0.0254	0.2833	1
Echinococcus granulosus	Tubulin beta 2C chain	0.0254	0.2833	0.2228
Entamoeba histolytica	tubulin alpha-1 chain	0.014	0.1072	0.1422
Echinococcus granulosus	tubulin subunit beta	0.0254	0.2833	0.2228
Loa Loa (eye worm)	tubulin alpha 2	0.0088	0.0249	0.0298
Schistosoma mansoni	tyrosine kinase	0.0698	0.9745	0.9733
Schistosoma mansoni	tubulin subunit beta	0.0254	0.2833	0.2502
Leishmania major	alpha tubulin	0.014	0.1072	0.1422
Echinococcus multilocularis	epidermal growth factor receptor	0.0328	0.3986	0.3478
Echinococcus granulosus	beta tubulin	0.0254	0.2833	0.2228
Echinococcus multilocularis	tubulin alpha chain	0.014	0.1072	0.0317
Loa Loa (eye worm)	tubulin beta-2A chain	0.0254	0.2833	0.3388
Leishmania major	beta tubulin	0.0254	0.2833	1
Echinococcus multilocularis	Tubulin alpha 1 chain	0.014	0.1072	0.0317
Trypanosoma brucei	alpha tubulin	0.014	0.1072	0.2633
Loa Loa (eye worm)	BEN-1 protein	0.0254	0.2833	0.3388
Schistosoma mansoni	tyrosine kinase	0.0323	0.3914	0.3633
Entamoeba histolytica	tubulin family protein	0.0254	0.2833	1
Toxoplasma gondii	beta-tubulin, putative	0.0254	0.2833	1
Echinococcus multilocularis	beta tubulin	0.0254	0.2833	0.2228
Echinococcus multilocularis	Tubulin alpha 1 chain	0.014	0.1072	0.0317
Echinococcus multilocularis	Tubulin alpha 1 chain	0.014	0.1072	0.0317
Echinococcus multilocularis	tubulin alpha chain	0.014	0.1072	0.0317
Leishmania major	alpha tubulin	0.014	0.1072	0.1422
Echinococcus granulosus	tubulin beta 4A class IVa	0.0254	0.2833	0.2228
Schistosoma mansoni	tyrosine kinase	0.0195	0.1926	0.1553
Leishmania major	alpha tubulin	0.014	0.1072	0.1422
Echinococcus multilocularis	tubulin alpha 3 chain	0.014	0.1072	0.0317
Echinococcus granulosus	Tubulin beta 2C chain	0.0254	0.2833	0.2228
Toxoplasma gondii	beta-1 tubulin, putative	0.0254	0.2833	1
Trichomonas vaginalis	tubulin gamma chain, putative	0.0122	0.078	0.2751
Trichomonas vaginalis	tubulin beta chain, putative	0.014	0.1072	0.3782
Leishmania major	beta tubulin	0.0254	0.2833	1
Trypanosoma cruzi	beta tubulin, putative	0.0254	0.2833	1
Echinococcus multilocularis	epidermal growth factor receptor	0.0609	0.8363	0.8225
Schistosoma mansoni	alpha tubulin	0.014	0.1072	0.0659
Leishmania major	beta tubulin	0.0254	0.2833	1
Leishmania major	beta tubulin	0.0254	0.2833	1
Schistosoma mansoni	alpha tubulin	0.014	0.1072	0.0659
Schistosoma mansoni	tyrosine kinase	0.0323	0.3914	0.3633
Brugia malayi	tubulin alpha chain - mouse	0.014	0.1072	0.0385
Leishmania major	beta tubulin	0.0254	0.2833	1
Loa Loa (eye worm)	tubulin alpha-2 chain	0.014	0.1072	0.1281
Schistosoma mansoni	tubulin subunit beta	0.0254	0.2833	0.2502
Brugia malayi	Tubulin alpha chain	0.014	0.1072	0.0385
Echinococcus multilocularis	peroxisome assembly protein 26	0.014	0.1072	0.0317
Echinococcus granulosus	peroxisome assembly protein 26	0.014	0.1072	0.0317
Leishmania major	alpha tubulin	0.014	0.1072	0.1422
Echinococcus multilocularis	Tubulin beta 2C chain	0.0254	0.2833	0.2228
Trypanosoma brucei	epsilon tubulin	0.0122	0.078	0.1412
Leishmania major	alpha tubulin	0.014	0.1072	0.1422
Trichomonas vaginalis	tubulin, putative	0.0254	0.2833	1
Leishmania major	alpha tubulin	0.014	0.1072	0.1422
Echinococcus granulosus	Tubulin alpha 1 chain	0.014	0.1072	0.0317
Echinococcus granulosus	melanoma receptor tyrosine protein kinase	0.0328	0.3986	0.3478
Echinococcus multilocularis	beta tubulin	0.0254	0.2833	0.2228
Echinococcus multilocularis	tubulin beta 1 chain	0.0254	0.2833	0.2228
Trichomonas vaginalis	tubulin alpha chain, putative	0.0122	0.078	0.2751
Brugia malayi	alpha-tubulin	0.014	0.1072	0.0385
Schistosoma mansoni	alpha tubulin	0.014	0.1072	0.0659
Trypanosoma brucei	beta tubulin	0.0254	0.2833	1
Echinococcus multilocularis	insulin receptor	0.0195	0.1926	0.1244
Trypanosoma brucei	beta tubulin	0.0254	0.2833	1
Echinococcus granulosus	tubulin alpha 1C chain	0.014	0.1072	0.0317
Trypanosoma cruzi	alpha tubulin, putative	0.014	0.1072	0.1422
Loa Loa (eye worm)	TK/EGFR protein kinase	0.0609	0.8363	1
Trichomonas vaginalis	tubulin epsilon chain, putative	0.0254	0.2833	1
Echinococcus granulosus	beta tubulin	0.0254	0.2833	0.2228
Loa Loa (eye worm)	alpha-tubulin isotype 2	0.0088	0.0249	0.0298
Brugia malayi	beta-tubulin, identical	0.0254	0.2833	0.2708
Echinococcus multilocularis	tubulin alpha 1C chain	0.014	0.1072	0.0317
Brugia malayi	tubulin alpha-2 chain	0.014	0.1072	0.0385
Echinococcus multilocularis	tubulin, beta 4A class IVa	0.0254	0.2833	0.2228
Echinococcus multilocularis	tubulin alpha chain	0.014	0.1072	0.0317
Echinococcus multilocularis	Tubulin beta 2C chain	0.0254	0.2833	0.2228
Echinococcus granulosus	Tubulin beta 2C chain	0.0254	0.2833	0.2228
Giardia lamblia	Beta tubulin	0.0254	0.2833	1
Leishmania major	alpha tubulin	0.014	0.1072	0.1422
Echinococcus granulosus	tubulin alpha chain	0.014	0.1072	0.0317
Trichomonas vaginalis	tubulin beta chain, putative	0.014	0.1072	0.3782
Trypanosoma brucei	beta tubulin	0.0254	0.2833	1
Schistosoma mansoni	tubulin subunit beta	0.0254	0.2833	0.2502
Echinococcus granulosus	tubulin alpha chain	0.014	0.1072	0.0317
Loa Loa (eye worm)	tubulin beta-1 chain	0.0254	0.2833	0.3388
Echinococcus granulosus	epidermal growth factor receptor	0.0609	0.8363	0.8225

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= 0.025 uM	Inhibitory constant against HIV-1 reverse transcriptase	ChEMBL.	15801860
Ki (binding)	= 0.025 uM	Inhibitory constant against HIV-1 reverse transcriptase	ChEMBL.	15801860

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.

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

Detailed information for compound 337606