TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 907.093 | Formula: C51H70O14
H donors: 1 H acceptors: 6 LogP: 6.53 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: O=C[C@@]1(O)C(=C[C@H]([C@@H]2[C@]1(C)CCCC2(C)C)OC(=O)C)[C@H]1O[C@@H]2[C@@]3(O1)C(=C[C@H]([C@@H]1[C@]3(C)CCCC1(C)C)OC(=O)C)[C@H](O2)O[C@H]1C2=C(C(=O)OC2)[C@@]2([C@@H]([C@@H]1OC(=O)C)C(C)(C)CCC2)C
InChi: 1S/C51H70O14/c1-26(53)59-32-22-30(50(57,25-52)48(11)20-14-17-44(4,5)37(32)48)42-64-43-51(65-42)31(23-33(60-27(2)54)38-45(6,7)18-15-21-49(38,51)12)41(63-43)62-35-29-24-58-40(56)34(29)47(10)19-13-16-46(8,9)39(47)36(35)61-28(3)55/h22-23,25,32-33,35-39,41-43,57H,13-21,24H2,1-12H3/t32-,33-,35+,36-,37+,38+,39+,41+,42+,43-,47-,48+,49+,50-,51+/m1/s1
InChiKey: YTOQPRPHVXEGPA-NVRFQOFVSA-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
Leishmania major	thymidylate kinase-like protein	0.007	0.1352	0.2103
Echinococcus multilocularis	thymidylate kinase	0.007	0.1352	0.216
Echinococcus multilocularis	thyroid hormone receptor alpha	0.0137	0.3231	0.5162
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0641	0.1024
Trypanosoma brucei	thymidylate kinase, putative	0.007	0.1352	0.2103
Trypanosoma cruzi	thymidylate kinase, putative	0.007	0.1352	0.2103
Loa Loa (eye worm)	thymidylate kinase	0.007	0.1352	1
Trypanosoma cruzi	thymidine kinase, putative	0.0252	0.6429	1
Schistosoma mansoni	thyroid hormone receptor	0.0137	0.3231	0.5162
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0048	0.0752	0.5565
Plasmodium falciparum	thymidylate kinase	0.007	0.1352	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0641	0.1024
Trypanosoma brucei	hypothetical protein, conserved	0.0026	0.0136	0.0211
Wolbachia endosymbiont of Brugia malayi	thymidylate kinase	0.007	0.1352	1
Trypanosoma cruzi	UMP-CMP kinase, mitochondrial, putative	0.0027	0.0167	0.026
Schistosoma mansoni	hypothetical protein	0.0033	0.0325	0.0519
Mycobacterium tuberculosis	Thymidylate kinase Tmk (dTMP kinase) (thymidylic acid kinase) (TMPK)	0.007	0.1352	0.5
Schistosoma mansoni	thymidylate kinase	0.007	0.1352	0.216
Brugia malayi	thymidylate kinase	0.007	0.1352	1
Giardia lamblia	Thymidine kinase	0.0252	0.6429	0.6429
Schistosoma mansoni	thymidine kinase	0.0245	0.6259	1
Chlamydia trachomatis	thymidylate kinase	0.007	0.1352	0.5
Trichomonas vaginalis	thymidine kinase, putative	0.0252	0.6429	1
Echinococcus granulosus	thymidylate kinase	0.007	0.1352	0.216
Schistosoma mansoni	hypothetical protein	0.0052	0.0858	0.1371
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0325	0.2404
Trypanosoma brucei	unspecified product	0.0026	0.0136	0.0211
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0641	0.1024
Echinococcus granulosus	Thymidine kinase 2 mitochondrial	0.0245	0.6259	1
Plasmodium vivax	thymidylate kinase, putative	0.007	0.1352	0.5
Trichomonas vaginalis	thymidylate kinase, putative	0.007	0.1352	0.2103
Trypanosoma cruzi	thymidine kinase, putative	0.0252	0.6429	1
Trichomonas vaginalis	thymidylate kinase, putative	0.007	0.1352	0.2103
Trypanosoma brucei	RNA helicase, putative	0.0214	0.5385	0.8375
Treponema pallidum	thymidylate kinase (tmk)	0.007	0.1352	1
Schistosoma mansoni	hypothetical protein	0.0127	0.2946	0.4707
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.0044	0.0641	0.4742
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0048	0.0752	0.4162
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0641	0.1024
Schistosoma mansoni	thymidylate kinase	0.007	0.1352	0.216
Mycobacterium ulcerans	thymidylate kinase	0.007	0.1352	0.5
Echinococcus multilocularis	Mitotic checkpoint protein PRCC, C terminal	0.0127	0.2946	0.4707
Toxoplasma gondii	thymidylate kinase	0.007	0.1352	1
Echinococcus granulosus	thymidine kinase	0.0245	0.6259	1
Echinococcus multilocularis	thymidine kinase	0.0245	0.6259	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.0044	0.0641	0.1024
Trypanosoma brucei	thymidylate kinase, putative	0.007	0.1352	0.2103
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.0044	0.0641	0.3077
Trypanosoma brucei	ingi protein (ORF1)	0.0026	0.0136	0.0211
Leishmania major	hypothetical protein, conserved	0.0027	0.0167	0.026
Trypanosoma brucei	thymidine kinase	0.0252	0.6429	1
Trichomonas vaginalis	thymidine kinase, putative	0.0252	0.6429	1
Trypanosoma brucei	retrotransposon hot spot protein 4 (RHS4), interrupted	0.0026	0.0136	0.0211
Echinococcus granulosus	Mitotic checkpoint protein PRCC C terminal	0.0127	0.2946	0.4707
Mycobacterium leprae	probable thymidylate kinase Tmk (dTMP KINASE) (THYMIDYLIC ACID KINASE) (TMPK)	0.007	0.1352	0.5
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.0044	0.0641	0.1024
Leishmania major	thymidine kinase, putative	0.0252	0.6429	1
Schistosoma mansoni	thyroid hormone receptor	0.0137	0.3231	0.5162
Echinococcus granulosus	thymidine kinase	0.0245	0.6259	1
Giardia lamblia	CDC8	0.007	0.1352	0.1352
Trichomonas vaginalis	thymidine kinase, putative	0.0252	0.6429	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.0044	0.0641	0.1024
Echinococcus multilocularis	thymidine kinase	0.0245	0.6259	1
Entamoeba histolytica	thymidine kinase, putative	0.0252	0.6429	1
Trypanosoma brucei	ingi protein (ORF1)	0.0026	0.0136	0.0211
Trypanosoma cruzi	thymidylate kinase, putative	0.007	0.1352	0.2103
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0752	0.4162
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0048	0.0752	0.5565
Trypanosoma cruzi	UMP-CMP kinase, mitochondrial, putative	0.0027	0.0167	0.026
Schistosoma mansoni	hypothetical protein	0.007	0.1352	0.216
Echinococcus multilocularis	transfer RNA-Ile	0.0245	0.6259	1
Schistosoma mansoni	hypothetical protein	0.0214	0.5385	0.8603
Onchocerca volvulus	Putative thymidylate kinase	0.007	0.1352	1

Activities

Activity type	Activity value	Assay description	Source	Reference
Activity (binding)	0	Inhibition of alpha-glucosidase in 1.20 mg/200 uL	ChEMBL.	17286431

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.

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Detailed information for compound 412687