TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 788.967 | Formula: C41H64N4O11
H donors: 6 H acceptors: 8 LogP: 2.85 Rotable bonds: 10
Rule of 5 violations (Lipinski): 3
SMILES: CC[C@H]1OC(=O)[C@H](C)C(=O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@@H]([C@H]2O)N(C)C)[C@](C[C@H](NC(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OCC(CNc1cnc2c(c1)cccc2)O
InChi: 1S/C41H64N4O11/c1-11-32-41(8,52)35(49)26(6)37(50)44-22(2)18-40(7,53-21-29(46)20-42-28-17-27-14-12-13-15-30(27)43-19-28)36(24(4)33(47)25(5)38(51)55-32)56-39-34(48)31(45(9)10)16-23(3)54-39/h12-15,17,19,22-26,29,31-32,34-36,39,42,46,48-49,52H,11,16,18,20-21H2,1-10H3,(H,44,50)/t22-,23-,24+,25-,26-,29?,31+,32-,34-,35-,36-,39+,40-,41-/m1/s1
InChiKey: LQWDFEDPNAWQSQ-SOWWDCKOSA-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
Plasmodium vivax	hypothetical protein, conserved	0.0036	0.0265	0.0153
Mycobacterium leprae	Probable lipase LipE	0.0036	0.0265	0.5
Plasmodium vivax	elongation of very long chain fatty acids protein 3, putative	0.0101	0.1627	0.153
Echinococcus granulosus	beta LACTamase domain containing family member	0.0036	0.0265	0.0185
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0265	1
Plasmodium falciparum	long chain polyunsaturated fatty acid elongation enzyme, putative	0.0101	0.1627	0.153
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0419	0.8256	1
Mycobacterium ulcerans	esterase/lipase LipP	0.0036	0.0265	0.5
Echinococcus granulosus	hormone sensitive lipase	0.0419	0.8256	1
Schistosoma mansoni	hypothetical protein	0.031	0.5981	0.7206
Trypanosoma cruzi	fatty acid elongase, putative	0.0101	0.1627	0.1627
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0265	0.0153
Plasmodium falciparum	fatty acid elongation protein, GNS1/SUR4 family, putative	0.0502	1	1
Leishmania major	fatty acid elongase, putative	0.0101	0.1627	0.1627
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0265	0.0265
Trypanosoma brucei	Fatty acid elongase	0.0101	0.1627	0.153
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0265	0.0153
Trypanosoma cruzi	fatty acid elongase, putative	0.0502	1	1
Trypanosoma brucei	elongation of very long chain fatty acids protein, putative	0.0101	0.1627	0.153
Echinococcus multilocularis	elongation of very long chain fatty acids	0.0101	0.1627	0.1858
Schistosoma mansoni	elongation of fatty acids protein 1	0.0101	0.1627	0.1858
Leishmania major	fatty acid elongase, putative	0.0101	0.1627	0.1627
Toxoplasma gondii	integral membrane protein, GNS1/SUR4 family protein, putative	0.0502	1	1
Loa Loa (eye worm)	hypothetical protein	0.0419	0.8256	0.8236
Echinococcus granulosus	snurportin 1	0.031	0.5981	0.7206
Loa Loa (eye worm)	fatty acid elongation protein 3	0.0502	1	1
Echinococcus multilocularis	snurportin 1	0.031	0.5981	0.7206
Leishmania major	fatty acid elongase, putative	0.0101	0.1627	0.1627
Brugia malayi	Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative	0.0036	0.0265	0.0153
Echinococcus granulosus	elongation of very long chain fatty acids	0.0101	0.1627	0.1858
Onchocerca volvulus	Elongation of very long chain fatty acids protein homolog	0.0101	0.1627	1
Loa Loa (eye worm)	hypothetical protein	0.0101	0.1627	0.153
Trypanosoma cruzi	fatty acid elongase, putative	0.0502	1	1
Leishmania major	hypothetical protein, conserved	0.0036	0.0265	0.0265
Onchocerca volvulus	Elongation of very long chain fatty acids protein 5 homolog	0.0101	0.1627	1
Trypanosoma brucei	Fatty acid elongase	0.0502	1	1
Loa Loa (eye worm)	fatty acid elongation protein 3	0.0101	0.1627	0.153
Trypanosoma brucei	Long chain fatty acyl elongase	0.0101	0.1627	0.153
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0265	1
Toxoplasma gondii	fatty acid elongase	0.0101	0.1627	0.153
Leishmania major	fatty acid elongase, putative	0.0502	1	1
Onchocerca volvulus	Elongation of very long chain fatty acids protein homolog	0.0101	0.1627	1
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0265	1
Onchocerca volvulus		0.0101	0.1627	1
Brugia malayi	fatty acid elongation protein 3	0.0101	0.1627	0.153
Leishmania major	long chain polyunsaturated fatty acid elongation enzyme-like protein	0.0101	0.1627	0.1627
Brugia malayi	beta-lactamase family protein	0.0036	0.0265	0.0153
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0419	0.8256	1
Trypanosoma cruzi	fatty acid elongase, putative	0.0101	0.1627	0.1627
Loa Loa (eye worm)	GNS1/SUR4 family protein	0.0101	0.1627	0.153
Brugia malayi	beta-lactamase	0.0036	0.0265	0.0153
Loa Loa (eye worm)	beta-LACTamase domain containing family member	0.0036	0.0265	0.0153
Trypanosoma brucei	Fatty acid elongase	0.0101	0.1627	0.153
Leishmania major	fatty acid elongase, putative	0.0101	0.1627	0.1627
Leishmania major	fatty acid elongase, putative	0.0101	0.1627	0.1627
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0265	0.0185
Plasmodium vivax	GNS1/SUR4 domain containing protein	0.0502	1	1
Toxoplasma gondii	GNS1/SUR4 family protein	0.0502	1	1
Trichomonas vaginalis	penicillin-binding protein, putative	0.0036	0.0265	1
Trypanosoma cruzi	fatty acid elongase, putative	0.0101	0.1627	0.1627
Toxoplasma gondii	ABC1 family protein	0.0036	0.0265	0.0153
Leishmania major	fatty acid elongase, putative	0.0101	0.1627	0.1627
Trypanosoma cruzi	fatty acid elongase, putative	0.0101	0.1627	0.1627
Trypanosoma brucei	hypothetical protein, conserved	0.0036	0.0265	0.0153
Brugia malayi	fatty acid elongation protein 3	0.0101	0.1627	0.153
Plasmodium falciparum	long chain fatty acid elongation enzyme, putative	0.0502	1	1
Brugia malayi	RNA, U transporter 1	0.0083	0.1232	0.1131
Loa Loa (eye worm)	fatty acid elongation protein 3	0.0101	0.1627	0.153
Brugia malayi	beta-lactamase family protein	0.0036	0.0265	0.0153
Schistosoma mansoni	fatty acid acyl transferase-related	0.0101	0.1627	0.1858
Trypanosoma cruzi	fatty acid elongase, putative	0.0101	0.1627	0.1627
Echinococcus multilocularis	elongation of very long chain fatty acids	0.0101	0.1627	0.1858
Schistosoma mansoni	hormone-sensitive lipase (S09 family)	0.0419	0.8256	1
Schistosoma mansoni	elongation of fatty acids protein 1	0.0101	0.1627	0.1858
Leishmania major	fatty acid elongase, putative	0.0502	1	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0265	0.0153
Trichomonas vaginalis	D-aminoacylase, putative	0.0036	0.0265	1
Brugia malayi	Hypothetical 34.1 kDa protein C40H1.4 in chromosome III	0.0101	0.1627	0.153
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.031	0.5981	0.5934
Brugia malayi	fatty acid elongation protein 3	0.0101	0.1627	0.153
Loa Loa (eye worm)	GNS1/SUR4 family protein	0.0502	1	1
Leishmania major	fatty acid elongase, putative	0.0101	0.1627	0.1627
Loa Loa (eye worm)	fatty acid elongation protein 3	0.0101	0.1627	0.153
Leishmania major	fatty acid elongase, putative	0.0502	1	1
Brugia malayi	GNS1/SUR4 family protein	0.0502	1	1
Brugia malayi	GNS1/SUR4 family protein	0.0101	0.1627	0.153
Schistosoma mansoni	elongation of fatty acids protein 1	0.0101	0.1627	0.1858
Echinococcus granulosus	elongation of very long chain fatty acids	0.0101	0.1627	0.1858
Loa Loa (eye worm)	ELO-9 protein	0.0101	0.1627	0.153
Trichomonas vaginalis	esterase, putative	0.0036	0.0265	1
Trypanosoma cruzi	hypothetical protein, conserved	0.0036	0.0265	0.0265
Loa Loa (eye worm)	beta-lactamase	0.0036	0.0265	0.0153
Mycobacterium ulcerans	beta-lactamase	0.0036	0.0265	0.5
Entamoeba histolytica	hypothetical protein	0.0024	0	0.5
Mycobacterium ulcerans	fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE	0.0036	0.0265	0.5
Echinococcus multilocularis	beta LACTamase domain containing family member	0.0036	0.0265	0.0185
Mycobacterium ulcerans	hypothetical protein	0.0036	0.0265	0.5
Trypanosoma cruzi	fatty acid elongase, putative	0.0502	1	1
Mycobacterium tuberculosis	Possible penicillin-binding protein	0.0231	0.4345	1
Onchocerca volvulus		0.0101	0.1627	1
Leishmania major	fatty acid elongase, putative	0.0101	0.1627	0.1627
Brugia malayi	fatty acid elongation protein 3	0.0101	0.1627	0.153
Leishmania major	fatty acid elongase, putative	0.0101	0.1627	0.1627
Leishmania major	fatty acid elongase, putative	0.0101	0.1627	0.1627
Schistosoma mansoni	family S12 unassigned peptidase (S12 family)	0.0036	0.0265	0.0185
Schistosoma mansoni	elongation of fatty acids protein 1	0.0101	0.1627	0.1858
Mycobacterium leprae	conserved hypothetical protein	0.0036	0.0265	0.5
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0265	0.0153
Trypanosoma cruzi	fatty acid elongase, putative	0.0502	1	1
Mycobacterium ulcerans	lipase LipD	0.0036	0.0265	0.5
Trypanosoma cruzi	fatty acid elongase, putative	0.0101	0.1627	0.1627
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0265	0.0153
Plasmodium vivax	long chain polyunsaturated fatty acid elongation enzyme, putative	0.0101	0.1627	0.153
Echinococcus multilocularis	hormone sensitive lipase	0.0419	0.8256	1
Loa Loa (eye worm)	hypothetical protein	0.0036	0.0265	0.0153

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: CHEMBL1215838

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 915583