TDR Targets

Basic information

Technical information

TDR Targets ID: 987089
Name: [(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxyocta dec-9-enyl] acetate
MW: 483.638 | Formula: C26H45NO7
H donors: 1 H acceptors: 4 LogP: 5.68 Rotable bonds: 23
Rule of 5 violations (Lipinski): 1
SMILES: CCCCCCCC/C=C\CCCC[C@H]([C@H]([C@@H](NC(=O)C)COC(=O)C)OC(=O)C)OC(=O)C
InChi: 1S/C26H45NO7/c1-6-7-8-9-10-11-12-13-14-15-16-17-18-25(33-22(4)30)26(34-23(5)31)24(27-20(2)28)19-32-21(3)29/h13-14,24-26H,6-12,15-19H2,1-5H3,(H,27,28)/b14-13-/t24-,25+,26-/m0/s1
InChiKey: XWEOAXMZNJVODZ-DZPPFCDLSA-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

[(Z,2S,3S,4R)-2-acetamido-3,4-diacetoxy-octadec-9-enyl] acetate
acetic acid [(Z,2S,3S,4R)-2-acetamido-3,4-diacetoxyoctadec-9-enyl] ester
acetic acid [(Z,2S,3S,4R)-2-acetamido-3,4-diacetoxy-octadec-9-enyl] ester
[(Z,2S,3S,4R)-2-acetamido-3,4-diacetyloxy-octadec-9-enyl] ethanoate

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
Mycobacterium tuberculosis	Conserved hypothetical protein	0.0022	0.0523	0.0336
Leishmania major	DNA polymerase kappa, putative	0.0022	0.0523	0.1111
Echinococcus multilocularis	terminal deoxycytidyl transferase rev1	0.0022	0.0523	0.1111
Echinococcus multilocularis	dna polymerase eta	0.0022	0.0523	0.1111
Echinococcus granulosus	terminal deoxycytidyl transferase rev1	0.0022	0.0523	0.1111
Toxoplasma gondii	NADPH-glutathione reductase	0.0019	0.0313	0.0186
Leishmania major	DNA polymerase kappa, putative,DNA polymerase IV, putative	0.0022	0.0523	0.1111
Toxoplasma gondii	thioredoxin reductase	0.0054	0.254	1
Loa Loa (eye worm)	ImpB/MucB/SamB family protein	0.0022	0.0523	0.1111
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0019	0.0313	0.5
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0523	0.1111
Leishmania major	trypanothione reductase	0.0054	0.254	1
Echinococcus granulosus	dihydrolipoamide dehydrogenase	0.0019	0.0313	0.0186
Leishmania major	DNA polymerase eta, putative	0.0022	0.0523	0.1111
Trypanosoma brucei	DNA polymerase eta, putative	0.0022	0.0523	0.1763
Mycobacterium tuberculosis	Probable reductase	0.0123	0.6906	0.8844
Mycobacterium tuberculosis	Putative ferredoxin reductase	0.0123	0.6906	0.8844
Echinococcus multilocularis	dihydrolipoamide dehydrogenase	0.0019	0.0313	0.0186
Chlamydia trachomatis	dihydrolipoyl dehydrogenase	0.0019	0.0313	0.5
Plasmodium falciparum	glutathione reductase	0.0019	0.0313	0.0186
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0523	0.1763
Mycobacterium tuberculosis	Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras	0.0137	0.7773	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0054	0.254	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0019	0.0313	0.0186
Mycobacterium tuberculosis	NADPH-dependent mycothiol reductase Mtr	0.0054	0.254	0.3025
Plasmodium falciparum	thioredoxin reductase	0.0019	0.0313	0.0186
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0523	0.1763
Plasmodium falciparum	dihydrolipoyl dehydrogenase, apicoplast	0.0019	0.0313	0.0186
Schistosoma mansoni	dihydrolipoamide dehydrogenase	0.0019	0.0313	0.0043
Schistosoma mansoni	terminal deoxycytidyl transferase	0.0022	0.0523	0.0259
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0019	0.0313	0.0186
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.0523	0.206
Echinococcus multilocularis	dna polymerase kappa	0.0022	0.0523	0.1111
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0523	0.1763
Toxoplasma gondii	pyruvate dehydrogenase complex subunit PDH-E3II	0.0019	0.0313	0.0186
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0523	0.1111
Echinococcus multilocularis	thioredoxin glutathione reductase	0.0054	0.254	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0523	0.1763
Brugia malayi	isocitrate dehydrogenase	0.0018	0.0271	0.1068
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.0523	1
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0019	0.0313	0.0186
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0019	0.0313	0.0186
Mycobacterium tuberculosis	Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB	0.0123	0.6906	0.8844
Leishmania major	acetoin dehydrogenase e3 component-like protein	0.0019	0.0313	0.0186
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0523	0.1763
Giardia lamblia	DINP protein human, muc B family	0.0022	0.0523	1
Loa Loa (eye worm)	hypothetical protein	0.0022	0.0523	0.1111
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0523	0.1763
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0523	0.1763
Wolbachia endosymbiont of Brugia malayi	dihydrolipoamide dehydrogenase E3 component	0.0019	0.0313	0.5
Plasmodium falciparum	glutathione reductase	0.0054	0.254	1
Brugia malayi	Thioredoxin reductase	0.0054	0.254	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0523	0.1763
Leishmania major	2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein	0.0019	0.0313	0.0186
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0019	0.0313	0.0186
Trypanosoma cruzi	DNA polymerase eta, putative	0.0022	0.0523	0.1111
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0019	0.0313	0.0906
Schistosoma mansoni	DNA polymerase eta	0.0022	0.0523	0.0259
Trypanosoma brucei	dihydrolipoyl dehydrogenase	0.0019	0.0313	0.0906
Echinococcus granulosus	dna polymerase eta	0.0022	0.0523	0.1111
Mycobacterium tuberculosis	Probable dehydrogenase	0.0123	0.6906	0.8844
Loa Loa (eye worm)	glutathione reductase	0.0054	0.254	1
Trypanosoma cruzi	trypanothione reductase, putative	0.0019	0.0313	0.0186
Plasmodium vivax	dihydrolipoyl dehydrogenase, mitochondrial, putative	0.0019	0.0313	0.0186
Plasmodium vivax	thioredoxin reductase, putative	0.0054	0.254	1
Entamoeba histolytica	deoxycytidyl transferase, putative	0.0022	0.0523	0.5
Echinococcus granulosus	dna polymerase kappa	0.0022	0.0523	0.1111
Mycobacterium tuberculosis	Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed))	0.0022	0.0523	0.0336
Mycobacterium tuberculosis	Probable oxidoreductase	0.0137	0.7773	1
Plasmodium falciparum	dihydrolipoyl dehydrogenase, mitochondrial	0.0019	0.0313	0.0186
Mycobacterium tuberculosis	Probable membrane NADH dehydrogenase NdhA	0.0123	0.6906	0.8844
Trypanosoma brucei	dihydrolipoamide dehydrogenase	0.0019	0.0313	0.0906
Mycobacterium tuberculosis	NAD(P)H quinone reductase LpdA	0.0137	0.7773	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0523	0.1763
Plasmodium vivax	dihydrolipoyl dehydrogenase, apicoplast, putative	0.0019	0.0313	0.0186
Trypanosoma brucei	dihydrolipoamide dehydrogenase, point mutation	0.0019	0.0313	0.0906
Trypanosoma brucei	trypanothione reductase	0.0054	0.254	1
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0523	0.1763
Mycobacterium tuberculosis	Probable soluble pyridine nucleotide transhydrogenase SthA (STH) (NAD(P)(+) transhydrogenase [B-specific]) (nicotinamide nucleot	0.0019	0.0313	0.0056
Brugia malayi	ImpB/MucB/SamB family protein	0.0022	0.0523	0.206
Mycobacterium tuberculosis	Probable NADH dehydrogenase Ndh	0.0123	0.6906	0.8844
Treponema pallidum	NADH oxidase	0.0019	0.0313	0.5
Mycobacterium leprae	DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE	0.0137	0.7773	1
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0523	0.1111
Trypanosoma cruzi	dihydrolipoyl dehydrogenase, putative	0.0019	0.0313	0.0186
Brugia malayi	Isocitrate dehydrogenase	0.0018	0.0271	0.1068
Trichomonas vaginalis	DNA polymerase eta, putative	0.0022	0.0523	1
Trypanosoma brucei	unspecified product	0.0022	0.0523	0.1763
Brugia malayi	dihydrolipoyl dehydrogenase, mitochondrial precursor, putative	0.0019	0.0313	0.1234
Mycobacterium ulcerans	DNA polymerase IV	0.0022	0.0523	1
Trypanosoma brucei	isocitrate dehydrogenase, putative	0.0018	0.0271	0.0733
Plasmodium falciparum	thioredoxin reductase	0.0054	0.254	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0019	0.0313	0.0186
Trichomonas vaginalis	DNA polymerase IV / kappa, putative	0.0022	0.0523	1
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0523	0.1763
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0019	0.0313	0.0186
Leishmania major	dihydrolipoamide dehydrogenase, putative	0.0019	0.0313	0.0186
Trypanosoma brucei	DNA polymerase kappa, putative	0.0022	0.0523	0.1763
Plasmodium vivax	glutathione reductase, putative	0.0054	0.254	1
Trypanosoma cruzi	dihydrolipoamide dehydrogenase, putative	0.0019	0.0313	0.0186
Trypanosoma cruzi	DNA polymerase kappa, putative	0.0022	0.0523	0.1111
Trypanosoma brucei	DNA polymerase IV, putative	0.0022	0.0523	0.1763
Echinococcus granulosus	thioredoxin glutathione reductase	0.0054	0.254	1
Brugia malayi	glutathione reductase	0.0054	0.254	1
Schistosoma mansoni	rab geranylgeranyl transferase alpha subunit	0.0022	0.0523	0.0259
Trypanosoma brucei	isocitrate dehydrogenase [NADP], mitochondrial precursor, putative	0.0018	0.0271	0.0733
Loa Loa (eye worm)	thioredoxin reductase	0.0054	0.254	1

Activities

Activity type	Activity value	Assay description	Source	Reference
ED50 (functional)	> 5 ug ml-1	In vivo cytotoxicity against human KB cells by hollow fiber assay	ChEMBL.	15568789
ED50 (functional)	> 5 ug ml-1	In vivo cytotoxicity against human Col2 cells by hollow fiber assay	ChEMBL.	15568789

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: CHEMBL484428

Bibliographic References

No literature references available for this target.

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Detailed information for compound 987089