TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 1024.28 | Formula: C53H89N3O16
H donors: 6 H acceptors: 8 LogP: 4.67 Rotable bonds: 21
Rule of 5 violations (Lipinski): 3
SMILES: CC[C@H]1OC(=O)[C@H](C)[C@@H](O[C@@H]2O[C@@H](C)[C@@H]([C@](C2)(C)OC)OC(=O)NCCCCCC(=O)NCCc2ccc(cc2)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](C(=O)[C@@H]([C@H]([C@]1(C)O)O)C)C)(C)OC
InChi: 1S/C53H89N3O16/c1-15-39-53(10,64)45(61)32(4)42(59)30(2)28-51(8,65-13)46(71-49-43(60)38(56(11)12)27-31(3)67-49)33(5)44(34(6)48(62)69-39)70-41-29-52(9,66-14)47(35(7)68-41)72-50(63)55-25-18-16-17-19-40(58)54-26-24-36-20-22-37(57)23-21-36/h20-23,30-35,38-39,41,43-47,49,57,60-61,64H,15-19,24-29H2,1-14H3,(H,54,58)(H,55,63)/t30-,31-,32+,33+,34-,35+,38+,39-,41+,43-,44+,45-,46-,47+,49+,51-,52-,53-/m1/s1
InChiKey: UMIBXNBPVYNTHW-LYNPSQTHSA-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
Echinococcus multilocularis	contactin neuroglian septate junction protein	0.0173	0.3922	0.3922
Echinococcus granulosus	Down syndrome cell adhesion molecule	0.0142	0.1982	0.1982
Echinococcus granulosus	roundabout 2	0.0173	0.3922	0.3922
Echinococcus granulosus	titin	0.0141	0.194	0.194
Echinococcus granulosus	insulin growth factor 1 receptor beta	0.0142	0.1991	0.1991
Loa Loa (eye worm)	projectin	0.0141	0.194	0.3192
Echinococcus granulosus	nephrin	0.0141	0.194	0.194
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0141	0.194	0.194
Echinococcus multilocularis	transfer RNA-Phe	0.0141	0.194	0.194
Brugia malayi	protein unc-22	0.0141	0.194	0.3192
Schistosoma mansoni	cell adhesion molecule	0.0173	0.3922	0.4866
Echinococcus multilocularis	neuroglian	0.013	0.1248	0.1248
Loa Loa (eye worm)	TK/KIN16 protein kinase	0.0163	0.328	0.5396
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0141	0.194	0.3192
Echinococcus granulosus	neuroglian	0.0173	0.3922	0.3922
Echinococcus multilocularis	receptor type tyrosine protein phosphatase F	0.0173	0.3922	0.3922
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0141	0.194	0.3192
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0173	0.3922	0.3922
Echinococcus multilocularis	titin	0.0141	0.194	0.194
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0208	0.6078	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0163	0.328	0.5396
Echinococcus granulosus	titin	0.0141	0.194	0.194
Echinococcus granulosus	contactin	0.0173	0.3922	0.3922
Echinococcus multilocularis	receptor type tyrosine protein phosphatase	0.0173	0.3922	0.3922
Schistosoma mansoni	myosin-binding protein-related	0.0141	0.194	0.2407
Schistosoma mansoni	titin	0.0141	0.194	0.2407
Echinococcus multilocularis	insulin growth factor 1 receptor beta	0.0142	0.1991	0.1991
Loa Loa (eye worm)	CAMK protein kinase	0.0141	0.194	0.3192
Schistosoma mansoni	cell adhesion molecule	0.0141	0.194	0.2407
Echinococcus multilocularis	roundabout 2	0.0173	0.3922	0.3922
Loa Loa (eye worm)	hypothetical protein	0.0173	0.3922	0.6452
Schistosoma mansoni	cell adhesion molecule	0.0141	0.194	0.2407
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0142	0.1982	0.326
Schistosoma mansoni	serine/threonine protein kinase	0.0141	0.194	0.2407
Loa Loa (eye worm)	hypothetical protein	0.0208	0.6078	1
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0173	0.3922	0.6452
Echinococcus granulosus	twitchin	0.013	0.1248	0.1248
Echinococcus granulosus	neuroglian	0.013	0.1248	0.1248
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0173	0.3922	0.6452
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0141	0.194	0.3192
Echinococcus multilocularis	roundabout 2	0.0173	0.3922	0.3922
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0142	0.1982	0.326
Brugia malayi	hypothetical protein	0.0208	0.6078	1
Schistosoma mansoni	ephrin receptor	0.0142	0.1991	0.247
Schistosoma mansoni	receptor tyrosine phosphatase type r2a	0.0173	0.3922	0.4866
Schistosoma mansoni	neuroglian	0.0173	0.3922	0.4866
Schistosoma mansoni	hemicentin	0.0141	0.194	0.2407
Schistosoma mansoni	cell adhesion molecule	0.0173	0.3922	0.4866
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0141	0.194	0.3192
Echinococcus granulosus	roundabout 2	0.0173	0.3922	0.3922
Echinococcus granulosus	receptor type tyrosine protein phosphatase	0.0173	0.3922	0.3922
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0141	0.194	0.3192
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0141	0.194	0.3192
Onchocerca volvulus		0.0141	0.194	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0141	0.194	0.3192
Schistosoma mansoni	nephrin	0.0173	0.3922	0.4866
Onchocerca volvulus		0.0141	0.194	1
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0173	0.3922	0.6452
Onchocerca volvulus		0.0141	0.194	1
Brugia malayi	Fibronectin type III domain containing protein	0.0208	0.6078	1
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3229	0.5313
Schistosoma mansoni	hypothetical protein	0.0141	0.194	0.2407
Echinococcus multilocularis	Down syndrome cell adhesion molecule	0.0142	0.1982	0.1982
Loa Loa (eye worm)	hypothetical protein	0.0208	0.6078	1
Schistosoma mansoni	titin	0.0141	0.194	0.2407
Echinococcus multilocularis	neuroglian	0.0173	0.3922	0.3922
Loa Loa (eye worm)	hypothetical protein	0.0208	0.6078	1
Schistosoma mansoni	nephrin	0.0239	0.8018	0.9949
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0141	0.194	0.3192
Loa Loa (eye worm)	hypothetical protein	0.0141	0.194	0.3192
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0141	0.194	0.3192
Brugia malayi	Immunoglobulin I-set domain containing protein	0.0173	0.3922	0.6452
Loa Loa (eye worm)	CAMK/MLCK protein kinase	0.0173	0.3922	0.6452
Loa Loa (eye worm)	hypothetical protein	0.0162	0.3229	0.5313
Loa Loa (eye worm)	hypothetical protein	0.0131	0.1289	0.2121
Schistosoma mansoni	cell adhesion molecule	0.024	0.806	1
Loa Loa (eye worm)	hypothetical protein	0.0141	0.194	0.3192
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0141	0.194	0.3192
Echinococcus granulosus	neurotracting:lsamp:neurotrimin:obcam	0.0131	0.1289	0.1289
Loa Loa (eye worm)	immunoglobulin I-set domain-containing protein	0.0141	0.194	0.3192

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: CHEMBL1668175

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 1507656