Detailed information for compound 1698116

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 405.399 | Formula: C20H23NO8
  • H donors: 6 H acceptors: 6 LogP: 0.97 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC[C@H]1O[C@H](Oc2ccccc2c2cccc(c2)NCC(=O)O)[C@H]([C@@H]([C@@H]1O)O)O
  • InChi: 1S/C20H23NO8/c22-10-15-17(25)18(26)19(27)20(29-15)28-14-7-2-1-6-13(14)11-4-3-5-12(8-11)21-9-16(23)24/h1-8,15,17-22,25-27H,9-10H2,(H,23,24)/t15-,17-,18-,19+,20+/m1/s1
  • InChiKey: TXBLUBGQHIJVBK-XLSIIYIISA-N  

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
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Trypanosoma brucei aldo/keto reductase, putative 0.0113 0.2449 0.2336
Giardia lamblia Aldose reductase 0.0388 1 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0113 0.2449 1
Onchocerca volvulus 0.0388 1 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.0603 0.0462
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0603 0.0462
Plasmodium vivax aldehyde reductase, putative 0.0113 0.2449 1
Echinococcus granulosus aldehyde reductase 0.0276 0.6921 0.6875
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0388 1 1
Echinococcus multilocularis voltage gated potassium channel subunit 0.0113 0.2449 0.2336
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0113 0.2449 0.2336
Mycobacterium tuberculosis Probable oxidoreductase 0.0388 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0113 0.2449 0.2336
Leishmania major aldo-keto reductase-like protein 0.0388 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0603 0.0462
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0113 0.2449 1
Echinococcus multilocularis aldo keto reductase 0.0388 1 1
Onchocerca volvulus 0.0388 1 1
Leishmania major prostaglandin f synthase, putative 0.0388 1 1
Onchocerca volvulus 0.0388 1 1
Giardia lamblia Aldose reductase 0.0388 1 0.5
Schistosoma mansoni hypothetical protein 0.0303 0.7665 0.763
Entamoeba histolytica alcohol dehydrogenase, putative 0.0113 0.2449 0.2449
Echinococcus granulosus aldo keto reductase 0.0388 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0603 0.0462
Brugia malayi RNA, U transporter 1 0.0081 0.158 0.1454
Loa Loa (eye worm) oxidoreductase 0.0388 1 1
Loa Loa (eye worm) oxidoreductase 0.0388 1 1
Schistosoma mansoni pol-related 0.0388 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0113 0.2449 0.2449
Entamoeba histolytica alcohol dehydrogenase, putative 0.0113 0.2449 0.2449
Onchocerca volvulus 0.0388 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0388 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Echinococcus multilocularis aldehyde reductase 0.0276 0.6921 0.6875
Trichomonas vaginalis aldo-keto reductase, putative 0.0113 0.2449 0.2449
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Echinococcus granulosus snurportin 1 0.0303 0.7665 0.763
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Brugia malayi MH2 domain containing protein 0.0118 0.2587 0.2477
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 1
Loa Loa (eye worm) oxidoreductase 0.0388 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 1
Toxoplasma gondii aldo-keto reductase 0.0113 0.2449 0.2336
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0113 0.2449 0.2336
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.0603 0.0462
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0113 0.2449 1
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0113 0.2449 0.2336
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0388 1 1
Trypanosoma brucei prostaglandin f synthase 0.0388 1 1
Schistosoma mansoni aldo-keto reductase 0.0388 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 1
Loa Loa (eye worm) oxidoreductase 0.0388 1 1
Trypanosoma cruzi aldo-keto reductase 0.0388 1 1
Brugia malayi NADH-dependent xylose reductase 0.0113 0.2449 0.2336
Entamoeba histolytica aldose reductase, putative 0.0388 1 1
Onchocerca volvulus 0.0388 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Loa Loa (eye worm) hypothetical protein 0.0388 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.0603 0.0462
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.0603 0.0462
Mycobacterium ulcerans oxidoreductase 0.0388 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0603 0.0462
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Schistosoma mansoni aldo-keto reductase 0.0388 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0388 1 1
Echinococcus multilocularis snurportin 1 0.0303 0.7665 0.763
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Entamoeba histolytica aldose reductase, putative 0.0388 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 1
Echinococcus multilocularis aldo keto reductase 0.0388 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0113 0.2449 0.2449
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.0603 0.0462
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0303 0.7665 0.763
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0388 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0388 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0388 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0388 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Echinococcus granulosus voltage gated potassium channel subunit 0.0113 0.2449 0.2336
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0113 0.2449 0.2336
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Onchocerca volvulus 0.0388 1 1
Echinococcus multilocularis aldo keto reductase 0.0388 1 1
Loa Loa (eye worm) oxidoreductase 0.0388 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0388 1 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0113 0.2449 0.2449
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0388 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0388 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Echinococcus granulosus aldo keto reductase 0.0388 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0388 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0388 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0118 0.2587 0.2477
Mycobacterium leprae Conserved hypothetical protein 0.0276 0.6921 0.5922
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0388 1 1
Echinococcus granulosus hypothetical protein 0.0388 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0388 1 1
Echinococcus granulosus aldo keto reductase 0.0388 1 1
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0113 0.2449 0.2449
Trichomonas vaginalis aldo-keto reductase, putative 0.0113 0.2449 0.2449
Echinococcus multilocularis aldo keto reductase 0.0388 1 1
Toxoplasma gondii aldose reductase, putative 0.0388 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0113 0.2449 0.2449
Schistosoma mansoni potassium channel beta 0.0113 0.2449 0.2336
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0388 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0388 1 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0118 0.2587 0.2477
Entamoeba histolytica aldose reductase, putative 0.0388 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) mM In vitro inhibitory activity against sialyl Lewisx expressing HL60 cell binding to recombinant human E-selectin; ND indicates not determined ChEMBL. 8544173
IC50 (binding) mM In vitro inhibitory activity against sialyl Lewisx expressing HL60 cell binding Selectin P; ND indicates not determined ChEMBL. 8544173

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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