Detailed information for compound 35792

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 467.468 | Formula: C16H21NO11S2
  • H donors: 1 H acceptors: 4 LogP: 0.15 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)NS(=O)(=O)OC[C@]12OC[C@@H]3[C@H]([C@@H]2OC(O1)(C)C)OS(=O)(=O)O3
  • InChi: 1S/C16H21NO11S2/c1-15(2)25-14-13-12(26-30(20,21)27-13)8-23-16(14,28-15)9-24-29(18,19)17-10-4-6-11(22-3)7-5-10/h4-7,12-14,17H,8-9H2,1-3H3/t12-,13-,14+,16+/m1/s1
  • InChiKey: GQVYLADHIYATOX-NYTXWWLZSA-N  


Substructure search Similarity search

Network

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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
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans aminopeptidase N PepN 0.0098 0.0345 0.5
Giardia lamblia Kinase, PLK 0.0098 0.0349 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0098 0.0349 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0098 0.0345 0.0345
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0098 0.0345 0.0345
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0098 0.0345 0.0179
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.0349 1
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0098 0.0349 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0098 0.0345 0.0179
Trypanosoma brucei polo-like protein kinase 0.0098 0.0349 1
Toxoplasma gondii aminopeptidase N, putative 0.0098 0.0345 0.5
Onchocerca volvulus Serine\/threonine kinase homolog 0.0098 0.0349 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0098 0.0349 0.0776
Toxoplasma gondii aminopeptidase N protein 0.0098 0.0345 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0098 0.0345 0.0179
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0169 0.0169
Schistosoma mansoni kinase 0.005 0.008 0.008
Brugia malayi Peptidase family M1 containing protein 0.0098 0.0345 0.0768
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.0349 1
Brugia malayi Peptidase family M1 containing protein 0.0098 0.0345 0.0768
Echinococcus granulosus aminopeptidase N 0.0098 0.0345 0.0179
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0169 0.0169
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0169 0.0169
Loa Loa (eye worm) peptidase family M1 containing protein 0.0098 0.0345 0.0345
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0169 0.0169
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.0349 1
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0098 0.0349 0.0349
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0098 0.0345 0.5
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0098 0.0345 0.0179
Loa Loa (eye worm) TAR-binding protein 0.0066 0.0169 0.0169
Brugia malayi TATA binding protein associated factor 0.0098 0.0345 0.0768
Brugia malayi RNA recognition motif domain containing protein 0.0066 0.0169 0.0376
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0091 0.0091
Loa Loa (eye worm) hypothetical protein 0.0098 0.0345 0.0345
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0098 0.0345 0.0179
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0091 0.0203
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0066 0.0169 0.0169
Mycobacterium ulcerans aminopeptidase N PepN 0.0098 0.0345 0.5
Brugia malayi TAR-binding protein 0.0066 0.0169 0.0376
Loa Loa (eye worm) RNA binding protein 0.0066 0.0169 0.0169
Brugia malayi RNA binding protein 0.0066 0.0169 0.0376
Schistosoma mansoni aminopeptidase A (M01 family) 0.0098 0.0345 0.0345
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0098 0.0345 0.0179
Brugia malayi hypothetical protein 0.0845 0.4491 1
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.0349 1
Loa Loa (eye worm) TATA binding protein associated factor 0.0098 0.0345 0.0345
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0098 0.0345 0.0179
Schistosoma mansoni serine/threonine protein kinase 0.0098 0.0349 0.0349
Schistosoma mansoni leukotriene A4 hydrolase (M01 family) 0.1839 1 1
Schistosoma mansoni tar DNA-binding protein 0.0066 0.0169 0.0169
Schistosoma mansoni Tata binding protein associated factor (M01 family) 0.0098 0.0345 0.0345
Echinococcus multilocularis aminopeptidase N 0.0098 0.0345 0.0179
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0098 0.0349 0.0183
Loa Loa (eye worm) aminopeptidase N 0.0098 0.0345 0.0345
Trypanosoma cruzi polo-like protein kinase, putative 0.0098 0.0349 1
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.0349 1
Plasmodium falciparum M1-family alanyl aminopeptidase 0.0098 0.0345 0.5
Brugia malayi Peptidase family M1 containing protein 0.0098 0.0345 0.0768
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0098 0.0345 0.9867
Loa Loa (eye worm) hypothetical protein 0.0098 0.0345 0.0345
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0098 0.0345 0.0179
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0098 0.0345 0.0179
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0098 0.0345 0.0179
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0098 0.0345 0.0179
Plasmodium vivax M1-family alanyl aminopeptidase, putative 0.0098 0.0345 0.5
Plasmodium falciparum M1-family alanyl aminopeptidase, putative 0.0098 0.0345 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0091 0.0203
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0098 0.0345 0.0179
Brugia malayi hypothetical protein 0.0098 0.0345 0.0768
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0098 0.0345 0.0345
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.0349 1
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0098 0.0349 0.0183
Brugia malayi hypothetical protein 0.0098 0.0345 0.0768
Entamoeba histolytica serine/threonine protein kinase, putative 0.0098 0.0349 1
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0098 0.0345 0.9867
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0098 0.0345 0.9867
Echinococcus multilocularis leukotriene A 4 hydrolase 0.1839 1 1
Toxoplasma gondii aminopeptidase n, putative 0.0098 0.0345 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0098 0.0349 1
Loa Loa (eye worm) leukotriene A4 hydrolase 0.1839 1 1

Activities

Activity type Activity value Assay description Source Reference
Block (functional) = 0 % Activity against maximal electroshock seizures in mice, 4 hr following oral administration of 75 mg/kg ChEMBL. 9548821
Block (functional) = 0 % Activity against maximal electroshock seizures in mice, 4 hr following oral administration of 75 mg/kg ChEMBL. 9548821

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

Bibliographic References

1 literature reference was collected for this gene.

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