TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 813.932 | Formula: C38H63N5O14
H donors: 7 H acceptors: 10 LogP: -0.01 Rotable bonds: 23
Rule of 5 violations (Lipinski): 3
SMILES: CCCCCCCCCCCCCCCC(=O)O[C@H]1CN(C)[C@H](C(=O)N([C@@H]1C(=O)O)C)[C@@H]([C@H]1O[C@H]([C@@H]([C@@H]1O)O)n1ccc(=O)[nH]c1=O)O[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CN
InChi: 1S/C38H63N5O14/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-17-25(45)54-23-21-41(2)27(34(50)42(3)26(23)36(51)52)32(57-37-31(49)28(46)22(20-39)55-37)33-29(47)30(48)35(56-33)43-19-18-24(44)40-38(43)53/h18-19,22-23,26-33,35,37,46-49H,4-17,20-21,39H2,1-3H3,(H,51,52)(H,40,44,53)/t22-,23+,26+,27+,28-,29+,30-,31-,32+,33+,35-,37+/m1/s1
InChiKey: OEDWXPSJPLYFON-IMTXVEKMSA-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
Loa Loa (eye worm)	hypothetical protein	0.0069	0.1527	0.429
Loa Loa (eye worm)	hypothetical protein	0.0048	0.0865	0.1773
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0069	0.1527	0.5
Trypanosoma brucei	pyruvate kinase 1, putative	0.0069	0.1527	0.5
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0049	0.0889	0.1865
Echinococcus multilocularis	pyruvate kinase	0.0069	0.1527	0.1118
Giardia lamblia	Pyruvate kinase	0.0069	0.1527	1
Mycobacterium leprae	Probable pyruvate kinase PykA	0.0069	0.1527	0.5
Brugia malayi	latrophilin 2 splice variant baaae	0.0033	0.0398	0.1313
Trypanosoma cruzi	pyruvate kinase 2, putative	0.0069	0.1527	0.5
Echinococcus granulosus	pyruvate kinase	0.0069	0.1527	0.1118
Toxoplasma gondii	pyruvate kinase PyK1	0.0069	0.1527	1
Loa Loa (eye worm)	pyruvate kinase	0.0069	0.1527	0.429
Loa Loa (eye worm)	pyruvate kinase-PB	0.0048	0.0865	0.1773
Onchocerca volvulus	Pyruvate kinase homolog	0.0069	0.1527	0.5
Echinococcus multilocularis	pyruvate kinase	0.0054	0.1066	0.0634
Onchocerca volvulus	Pyruvate kinase homolog	0.0069	0.1527	0.5
Onchocerca volvulus	Pyruvate kinase homolog	0.0069	0.1527	0.5
Brugia malayi	MH2 domain containing protein	0.0116	0.3031	1
Loa Loa (eye worm)	pyruvate kinase	0.0069	0.1527	0.429
Plasmodium vivax	pyruvate kinase, putative	0.0069	0.1527	1
Loa Loa (eye worm)	MH2 domain-containing protein	0.0116	0.3031	1
Schistosoma mansoni	pyruvate kinase	0.0069	0.1527	0.1176
Leishmania major	pyruvate kinase	0.0069	0.1527	0.5
Echinococcus granulosus	pyruvate kinase	0.0069	0.1527	0.1118
Chlamydia trachomatis	pyruvate kinase	0.0069	0.1527	0.5
Loa Loa (eye worm)	hypothetical protein	0.0049	0.0889	0.1865
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0049	0.0889	0.2933
Brugia malayi	Pyruvate kinase, muscle isozyme	0.0069	0.1527	0.504
Schistosoma mansoni	pyruvate kinase	0.0035	0.0461	0.0066
Leishmania major	pyruvate kinase	0.0069	0.1527	0.5
Mycobacterium ulcerans	pyruvate kinase	0.0069	0.1527	0.5
Schistosoma mansoni	pyruvate kinase	0.0069	0.1527	0.1176
Trichomonas vaginalis	pyruvate kinase, putative	0.0069	0.1527	0.5
Entamoeba histolytica	pyruvate kinase, putative	0.0048	0.0865	0.5
Mycobacterium tuberculosis	Probable pyruvate kinase PykA	0.0069	0.1527	0.5
Echinococcus multilocularis	pyruvate kinase	0.0069	0.1527	0.1118
Loa Loa (eye worm)	pyruvate kinase	0.0069	0.1527	0.429
Trypanosoma brucei	pyruvate kinase 1	0.0069	0.1527	0.5
Trichomonas vaginalis	pyruvate kinase, putative	0.0069	0.1527	0.5
Loa Loa (eye worm)	transcription factor SMAD2	0.0116	0.3031	1
Brugia malayi	Pyruvate kinase, M2 isozyme	0.0069	0.1527	0.504
Plasmodium falciparum	pyruvate kinase	0.0069	0.1527	1
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0049	0.0889	0.2933

Activities

Activity type	Activity value	Assay description	Source	Reference
MIC50 (functional)	= 2.5 ug ml-1	Antimicrobial activity against Mycobacterium tuberculosis H37Rv by almar blue assay	ChEMBL.	18375127

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: CHEMBL447106

Bibliographic References

No literature references available for this target.

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

Detailed information for compound 1176863