TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 917.061 | Formula: C47H61N6O9PS
H donors: 4 H acceptors: 7 LogP: 7.62 Rotable bonds: 14
Rule of 5 violations (Lipinski): 2
SMILES: COc1ccc2c(c1)nc(cc2O[C@@H]1C[C@@H]2N(C1)C(=O)[C@H](CCCCCCC[C@H]1[C@](NC2=O)(C1)P(=O)(Cc1ccccc1OC)O)NC(=O)OC1CCCC1)c1csc(n1)NC(C)C
InChi: 1S/C47H61N6O9PS/c1-29(2)48-45-50-39(28-64-45)38-24-42(35-21-20-33(59-3)22-37(35)49-38)61-34-23-40-43(54)52-47(63(57,58)27-30-14-10-13-19-41(30)60-4)25-31(47)15-8-6-5-7-9-18-36(44(55)53(40)26-34)51-46(56)62-32-16-11-12-17-32/h10,13-14,19-22,24,28-29,31-32,34,36,40H,5-9,11-12,15-18,23,25-27H2,1-4H3,(H,48,50)(H,51,56)(H,52,54)(H,57,58)/t31-,34-,36+,40+,47+/m1/s1
InChiKey: XZWFXGVVNUTAOA-IKUDKETOSA-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
Brugia malayi	MTAP	0.0087	0.0991	0.0991
Brugia malayi	uridine phosphorylase family protein	0.0087	0.0991	0.0991
Plasmodium vivax	purine nucleoside phosphorylase, putative	0.0087	0.0991	0.0788
Echinococcus granulosus	purine nucleoside phosphorylase	0.0422	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0422	1	1
Mycobacterium leprae	PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE)	0.0106	0.1501	0.1427
Mycobacterium tuberculosis	Probable bifunctional MTA/SAH nucleosidase Mtn: 5'-methylthioadenosine nucleosidase (methylthioadenosine methylthioribohydrolase	0.0087	0.0991	0.0991
Mycobacterium leprae	probable uridine phosphorylase	0.0087	0.0991	0.0912
Echinococcus granulosus	ATP dependent Clp protease proteolytic subunit	0.0082	0.0847	0.0768
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0087	0.0991	0.0991
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0422	1	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0422	1	1
Trichomonas vaginalis	purine nucleoside phosphorylase I, putative	0.0422	1	1
Treponema pallidum	purine nucleoside phosphorylase (deoD)	0.0087	0.0991	1
Echinococcus granulosus	thymidylate synthase	0.0106	0.1501	0.1427
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0087	0.0991	0.3714
Trypanosoma brucei	dihydrofolate reductase-thymidylate synthase	0.015	0.2668	1
Echinococcus multilocularis	methylthioadenosine phosphorylase	0.0087	0.0991	0.0912
Trichomonas vaginalis	conserved hypothetical protein	0.0087	0.0991	0.0991
Schistosoma mansoni	uridine phosphorylase	0.0087	0.0991	0.0157
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0087	0.0991	0.3714
Echinococcus granulosus	methylthioadenosine phosphorylase	0.0087	0.0991	0.0912
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0335	0.7647	0.7627
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0087	0.0991	0.0157
Echinococcus granulosus	inosine guanosine and xanthosine phosphorylase	0.0335	0.7647	0.7627
Loa Loa (eye worm)	transcription factor SMAD2	0.0126	0.2016	0.2589
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0422	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0422	1	1
Brugia malayi	thymidylate synthase	0.0106	0.1501	0.1501
Plasmodium vivax	bifunctional dihydrofolate reductase-thymidylate synthase, putative	0.015	0.2668	1
Giardia lamblia	Purine nucleoside phosphorylase lateral transfer candidate	0.0422	1	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0087	0.0991	0.0991
Toxoplasma gondii	Purine nucleoside phosphorylase	0.0087	0.0991	0.0788
Plasmodium falciparum	bifunctional dihydrofolate reductase-thymidylate synthase	0.015	0.2668	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0422	1	1
Brugia malayi	Probable ClpP-like protease	0.0082	0.0847	0.0847
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0422	1	1
Loa Loa (eye worm)	hypothetical protein	0.0082	0.0847	0.1051
Loa Loa (eye worm)	uridine phosphorylase	0.0087	0.0991	0.124
Treponema pallidum	pfs protein (pfs)	0.0087	0.0991	1
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0087	0.0991	0.0991
Loa Loa (eye worm)	S-methyl-5'-thioadenosine phosphorylase MTAP	0.0087	0.0991	0.124
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0087	0.0991	0.0991
Echinococcus granulosus	purine nucleoside phosphorylase	0.0422	1	1
Entamoeba histolytica	hypothetical protein	0.0087	0.0991	0.5
Entamoeba histolytica	MTA/SAH nucleosidase, putative	0.0087	0.0991	0.5
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0087	0.0991	0.0991
Trypanosoma cruzi	nucleoside phosphorylase, putative	0.0087	0.0991	0.3714
Schistosoma mansoni	purine nucleoside phosphorylase	0.0422	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0422	1	1
Plasmodium falciparum	purine nucleoside phosphorylase	0.0087	0.0991	0.0788
Onchocerca volvulus	Purine nucleoside phosphorylase homolog	0.0422	1	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0422	1	1
Toxoplasma gondii	phosphorylase family protein	0.0087	0.0991	0.0788
Toxoplasma gondii	bifunctional dihydrofolate reductase-thymidylate synthase	0.015	0.2668	1
Schistosoma mansoni	purine nucleoside phosphorylase	0.0422	1	1
Giardia lamblia	Deoxynucleoside kinase	0.0383	0.8936	0.8819
Loa Loa (eye worm)	hypothetical protein	0.0335	0.7647	1
Mycobacterium tuberculosis	Hypothetical protein	0.0087	0.0991	0.0991
Chlamydia trachomatis	AMP nucleosidase	0.0087	0.0991	1
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0422	1	1
Mycobacterium ulcerans	thymidylate synthase	0.0106	0.1501	0.0714
Echinococcus multilocularis	uridine phosphorylase 1	0.0087	0.0991	0.0912
Mycobacterium tuberculosis	Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP)	0.0422	1	1
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0087	0.0991	0.5
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0052	0.0049	0.0049
Wolbachia endosymbiont of Brugia malayi	ATP-dependent Clp protease proteolytic subunit	0.0082	0.0847	0.5
Brugia malayi	MH2 domain containing protein	0.0126	0.2016	0.2016
Loa Loa (eye worm)	thymidylate synthase	0.0106	0.1501	0.1911
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0087	0.0991	0.0991
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0087	0.0991	0.0157
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0087	0.0991	0.3714
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0087	0.0991	0.0991
Schistosoma mansoni	uridine phosphorylase	0.0087	0.0991	0.0157
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2)	0.0054	0.0086	0.0086
Mycobacterium ulcerans	purine nucleoside phosphorylase	0.0422	1	1
Trypanosoma cruzi	dihydrofolate reductase-thymidylate synthase	0.015	0.2668	1
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0052	0.0049	0.0049
Echinococcus multilocularis	thymidylate synthase	0.0106	0.1501	0.1427
Mycobacterium ulcerans	bifunctional Mta/Sah nucleosidase Mtn	0.0087	0.0991	0.0157
Treponema pallidum	uridine phosphorylase (udp)	0.0087	0.0991	1
Echinococcus granulosus	uridine phosphorylase 1	0.0087	0.0991	0.0912
Trichomonas vaginalis	conserved hypothetical protein	0.0087	0.0991	0.0991
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0087	0.0991	0.5
Echinococcus granulosus	purine nucleoside phosphorylase	0.0422	1	1
Leishmania major	dihydrofolate reductase-thymidylate synthase	0.015	0.2668	1
Echinococcus granulosus	purine nucleoside phosphorylase	0.0422	1	1
Trypanosoma cruzi	methylthioadenosine phosphorylase, putative	0.0087	0.0991	0.3714
Mycobacterium leprae	Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP)	0.0422	1	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0126	0.2016	0.2589
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0087	0.0991	0.5
Echinococcus multilocularis	ATP dependent Clp protease proteolytic subunit	0.0082	0.0847	0.0768
Mycobacterium tuberculosis	Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP)	0.0054	0.0086	0.0086
Mycobacterium tuberculosis	Probable thymidylate synthase ThyA (ts) (TSASE)	0.0106	0.1501	0.1501
Echinococcus multilocularis	purine nucleoside phosphorylase	0.0335	0.7647	0.7627
Mycobacterium ulcerans	5'-methylthioadenosine phosphorylase	0.0087	0.0991	0.0157
Mycobacterium leprae	PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2)	0.0082	0.0847	0.0768
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0087	0.0991	0.5
Schistosoma mansoni	methylthioadenosine phosphorylase	0.0087	0.0991	0.0157
Schistosoma mansoni	bifunctional dihydrofolate reductase-thymidylate synthase	0.0106	0.1501	0.0714
Toxoplasma gondii	phosphorylase family protein	0.0087	0.0991	0.0788
Trichomonas vaginalis	purine nucleoside phosphorylase, putative	0.0087	0.0991	0.0991
Entamoeba histolytica	purine nucleoside phosphorylase, putative	0.0087	0.0991	0.5

Activities

No activities found for this compound.

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: CHEMBL1779122

Bibliographic References

No literature references available for this target.

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Detailed information for compound 1523414