Detailed information for compound 205087

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 998.261 | Formula: C47H90NaO18S
  • H donors: 8 H acceptors: 11 LogP: 9.38 Rotable bonds: 36
    Rule of 5 violations (Lipinski): 4
  • SMILES: CCCCCCCCCCCCCCC(COC1OC(O)C(C(C1O)OC1OC(C)C(C(C1O)O)O)OC1OC(CO)C(C(C1O)OS(=O)(=O)[O-])O)CCCCCCCCCCCCCC.[NaH+]
  • InChi: 1S/C47H90O18S.Na/c1-4-6-8-10-12-14-16-18-20-22-24-26-28-33(29-27-25-23-21-19-17-15-13-11-9-7-5-2)31-59-45-40(54)42(62-46-38(52)37(51)35(49)32(3)60-46)43(44(55)64-45)63-47-39(53)41(65-66(56,57)58)36(50)34(30-48)61-47;/h32-55H,4-31H2,1-3H3,(H,56,57,58);/q;+1/p-1
  • InChiKey: YJRGARHLRFJLSY-UHFFFAOYSA-M  

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
Schistosoma mansoni septate junction protein 0.0098 0.0224 0.0224
Schistosoma mansoni hypothetical protein 0.0098 0.0224 0.0224
Schistosoma mansoni notch 0.0098 0.0224 0.0224
Onchocerca volvulus 0.0471 1 1
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Toxoplasma gondii EGF family domain-containing protein 0.0098 0.0224 0.5
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Onchocerca volvulus Chorion peroxidase homolog 0.0471 1 1
Onchocerca volvulus Peroxidase homolog 0.0471 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0471 1 1
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Schistosoma mansoni notch 0.0098 0.0224 0.0224
Schistosoma mansoni hypothetical protein 0.0098 0.0224 0.0224
Loa Loa (eye worm) animal heme peroxidase 0.0471 1 1
Schistosoma mansoni hypothetical protein 0.0098 0.0224 0.0224
Schistosoma mansoni notch 0.0098 0.0224 0.0224
Onchocerca volvulus Peroxidasin homolog 0.0471 1 1
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Schistosoma mansoni hypothetical protein 0.0098 0.0224 0.0224
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Onchocerca volvulus 0.0471 1 1
Schistosoma mansoni slit 0.0098 0.0224 0.0224
Schistosoma mansoni peroxidasin 0.0471 1 1
Onchocerca volvulus Peroxidase homolog 0.0471 1 1
Schistosoma mansoni peroxidasin 0.0471 1 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0128 0.1008 0.0801
Schistosoma mansoni hypothetical protein 0.0098 0.0224 0.0224
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Brugia malayi Animal haem peroxidase family protein 0.0471 1 1
Schistosoma mansoni hypothetical protein 0.0098 0.0224 0.0224
Onchocerca volvulus Dual oxidase homolog 0.0471 1 1
Schistosoma mansoni notch 0.0098 0.0224 0.0224
Brugia malayi Animal haem peroxidase family protein 0.0471 1 1
Brugia malayi Animal haem peroxidase family protein 0.0471 1 1
Giardia lamblia High cysteine protein 0.0098 0.0224 0.5
Echinococcus granulosus peroxidasin 0.0471 1 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0471 1 1
Brugia malayi Peroxidasin 0.0471 1 1
Brugia malayi Blistered cuticle protein 3 0.0471 1 1
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Brugia malayi Animal haem peroxidase family protein 0.0471 1 1
Schistosoma mansoni notch 0.0098 0.0224 0.0224
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0098 0.0224 0.0224
Schistosoma mansoni hypothetical protein 0.0098 0.0224 0.0224
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Schistosoma mansoni lipoxygenase 0.0128 0.1008 0.1008
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Schistosoma mansoni laminin gamma-3 chain 0.0098 0.0224 0.0224
Loa Loa (eye worm) animal heme peroxidase 0.0471 1 1
Schistosoma mansoni notch 0.0098 0.0224 0.0224
Onchocerca volvulus 0.0471 1 1
Brugia malayi Animal haem peroxidase family protein 0.0471 1 1
Echinococcus multilocularis peroxidasin 0.0471 1 1
Loa Loa (eye worm) animal heme peroxidase 0.0471 1 1
Schistosoma mansoni cell polarity protein 0.0098 0.0224 0.0224
Loa Loa (eye worm) hypothetical protein 0.0471 1 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0128 0.1008 0.0801
Onchocerca volvulus Peroxidasin homolog 0.0471 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 uM Blocking activity using seletin-IgG chimeras in a Selectin L competitive binding assay. ChEMBL. 9357520
IC50 (binding) = 100 uM Blocking activity using seletin-IgG chimeras in a Selectin P competitive binding assay. ChEMBL. 9357520
IC50 (binding) = 280 uM In vitro inhibitory activity against Selectin E-sialyl Lewis X (sLex) binding ChEMBL. 9357520

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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