TDR Targets

Basic information

Technical information

Name: Unnamed compound
MW: 696.789 | Formula: C39H44N4O8
H donors: 1 H acceptors: 3 LogP: 2.52 Rotable bonds: 6
Rule of 5 violations (Lipinski): 2
SMILES: CON1c2ccccc2[C@@]2(C1=O)C[C@@H]1N=C([C@@H]3C[C@H]2OC[C@H]13)[C@@](C[C@H]([C@]12ON2[C@@H]2[C@@H]3[C@H]1C[C@@H](OC3)[C@]1(C2)c2ccccc2N(C1=O)OC)C)(O)C
InChi: 1S/C39H44N4O8/c1-20(39-26-14-32-38(17-30(43(39)51-39)23(26)19-50-32)25-10-6-8-12-29(25)42(48-4)35(38)45)15-36(2,46)33-21-13-31-37(16-27(40-33)22(21)18-49-31)24-9-5-7-11-28(24)41(47-3)34(37)44/h5-12,20-23,26-27,30-32,46H,13-19H2,1-4H3/t20-,21-,22+,23+,26-,27+,30+,31-,32-,36-,37+,38+,39+,43?/m1/s1
InChiKey: QNSZKXIWPRPXNZ-CPYLQPPWSA-N

Network

Hover on a compound node to display the structore

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

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

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
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.2447	0.6291
Plasmodium vivax	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0196	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	0.3775	1
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.01	0.1306	0.1133
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.01	0.1306	0.1133
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease, putative	0.002	0.0196	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.2447	0.6291
Trypanosoma cruzi	apurinic/apyrimidinic endonuclease	0.002	0.0196	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	0.3775	1
Brugia malayi	GTP-binding regulatory protein Gs alpha-S chain, putative	0.01	0.1306	0.3104
Loa Loa (eye worm)	GTP-binding regulatory protein Gs alpha-S chain	0.01	0.1306	0.3104
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	0.3775	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	0.3775	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.1306	0.1133
Echinococcus multilocularis	guanine nucleotide binding protein G(s) subunit	0.01	0.1306	0.1133
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.2447	0.6291
Wolbachia endosymbiont of Brugia malayi	exonuclease III	0.002	0.0196	0.5
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.1306	0.1133
Trichomonas vaginalis	glucosylceramidase, putative	0.0192	0.2584	0.6672
Loa Loa (eye worm)	O-glycosyl hydrolase family 30 protein	0.0278	0.3775	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0192	0.2584	0.6672
Brugia malayi	O-Glycosyl hydrolase family 30 protein	0.0278	0.3775	1
Entamoeba histolytica	protein kinase, putative	0.0726	1	1
Entamoeba histolytica	protein kinase, putative	0.0726	1	1
Schistosoma mansoni	serine/threonine protein kinase	0.0726	1	1
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	0.3775	1
Schistosoma mansoni	Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein)	0.01	0.1306	0.1133
Toxoplasma gondii	exonuclease III APE	0.002	0.0196	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.2447	0.6291
Treponema pallidum	exodeoxyribonuclease (exoA)	0.002	0.0196	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.2447	0.6291
Onchocerca volvulus	Glucosylceramidase homolog	0.0182	0.2447	0.5
Mycobacterium tuberculosis	Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI)	0.002	0.0196	0.5
Echinococcus granulosus	calcium:calmodulin dependent protein kinase I	0.0726	0.9996	0.9996
Leishmania major	apurinic/apyrimidinic endonuclease-redox protein	0.002	0.0196	1
Trypanosoma brucei	apurinic/apyrimidinic endonuclease, putative	0.002	0.0196	1
Echinococcus multilocularis	serine:threonine protein kinase Chk2	0.0726	1	1
Echinococcus granulosus	guanine nucleotide binding protein Gs subunit	0.01	0.1306	0.1133
Giardia lamblia	Endonuclease/Exonuclease/phosphatase	0.002	0.0196	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.2447	0.6291
Mycobacterium ulcerans	exodeoxyribonuclease III protein XthA	0.002	0.0196	0.5
Trichomonas vaginalis	glucosylceramidase, putative	0.0182	0.2447	0.6291
Trichomonas vaginalis	glucosylceramidase, putative	0.0278	0.3775	1
Echinococcus multilocularis	calcium:calmodulin dependent protein kinase I	0.0726	0.9996	0.9996
Plasmodium falciparum	AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative	0.002	0.0196	0.5
Entamoeba histolytica	exodeoxyribonuclease III, putative	0.002	0.0196	0.0196

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: CHEMBL3092658

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 1823155