Detailed information for compound 336450

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 305.324 | Formula: C13H23NO7
  • H donors: 6 H acceptors: 7 LogP: -2.05 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCCCCNC(=O)[C@]1(O)C[C@@H](O)[C@H]([C@@H](C1)O)O
  • InChi: 1S/C13H23NO7/c15-8-6-13(21,7-9(16)11(8)19)12(20)14-5-3-1-2-4-10(17)18/h8-9,11,15-16,19,21H,1-7H2,(H,14,20)(H,17,18)/t8-,9-,11-,13+/m1/s1
  • InChiKey: QWBVWTRVTOLDPS-MRGUHSIWSA-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
Trypanosoma cruzi PAB1-binding protein , putative 0.0057 0.036 1
Echinococcus multilocularis smad 0.0035 0.0161 0.0161
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0035 0.0161 0.0161
Plasmodium falciparum ataxin-2 like protein, putative 0.0057 0.036 1
Schistosoma mansoni hypothetical protein 0.0181 0.1496 0.1496
Loa Loa (eye worm) hypothetical protein 0.0057 0.036 0.036
Loa Loa (eye worm) hypothetical protein 0.0181 0.1496 0.1496
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0084 0.0608 0.0608
Brugia malayi MH1 domain containing protein 0.0019 0.0018 0.0018
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0396 0.0396
Brugia malayi MH1 domain containing protein 0.0035 0.0161 0.0161
Echinococcus granulosus tar DNA binding protein 0.0061 0.0396 0.0396
Schistosoma mansoni ubiquitin ligase sina (ec 6.3.2.-) (seven in absentia homolog)(smsina) 0.1114 1 1
Brugia malayi hypothetical protein 0.0174 0.1433 0.1433
Loa Loa (eye worm) hypothetical protein 0.0084 0.0608 0.0608
Onchocerca volvulus 0.0174 0.1433 1
Brugia malayi RNA binding protein 0.0061 0.0396 0.0396
Schistosoma mansoni hypothetical protein 0.0084 0.0608 0.0608
Loa Loa (eye worm) hypothetical protein 0.0174 0.1433 0.1433
Echinococcus multilocularis e3 ubiquitin protein ligase siah1 0.1114 1 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0035 0.0161 0.0161
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0265 0.2262 0.2262
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0084 0.0608 0.0608
Loa Loa (eye worm) hypothetical protein 0.0159 0.1295 0.1295
Plasmodium falciparum ataxin-2 like protein, putative 0.0057 0.036 1
Loa Loa (eye worm) transcription factor SMAD2 0.0514 0.4533 0.4533
Brugia malayi MH2 domain containing protein 0.0035 0.0161 0.0161
Plasmodium vivax ataxin-2 like protein, putative 0.0057 0.036 1
Echinococcus granulosus smad 0.0035 0.0161 0.0161
Brugia malayi hypothetical protein 0.0037 0.0176 0.0176
Schistosoma mansoni smad1 5 8 and 0.0035 0.0161 0.0161
Brugia malayi Latrophilin receptor protein 2 0.0084 0.0608 0.0608
Brugia malayi MH2 domain containing protein 0.0035 0.0161 0.0161
Brugia malayi TAR-binding protein 0.0061 0.0396 0.0396
Echinococcus granulosus TGF beta signal transducer SmadC 0.0035 0.0161 0.0161
Brugia malayi hypothetical protein 0.0057 0.036 0.036
Brugia malayi MH1 domain containing protein 0.0019 0.0018 0.0018
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0025 0.0074 0.0074
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.0396 0.0396
Schistosoma mansoni Smad4 0.0035 0.0161 0.0161
Loa Loa (eye worm) nuclear factor I 0.0019 0.0018 0.0018
Schistosoma mansoni hypothetical protein 0.0084 0.0608 0.0608
Loa Loa (eye worm) hypothetical protein 0.0019 0.0018 0.0018
Brugia malayi MH1 domain containing protein 0.0035 0.0161 0.0161
Leishmania major hypothetical protein, conserved 0.0057 0.036 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0035 0.0161 0.0161
Schistosoma mansoni smad1 5 8 and 0.0035 0.0161 0.0161
Echinococcus granulosus Smad4 0.0035 0.0161 0.0161
Echinococcus multilocularis tar DNA binding protein 0.0061 0.0396 0.0396
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0265 0.2262 0.2262
Echinococcus multilocularis mothers against decapentaplegic 5 0.0035 0.0161 0.0161
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0084 0.0608 0.0608
Schistosoma mansoni hypothetical protein 0.0084 0.0608 0.0608
Loa Loa (eye worm) hypothetical protein 0.0265 0.2262 0.2262
Echinococcus multilocularis Smad4 0.0035 0.0161 0.0161
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0025 0.0074 0.0074
Trypanosoma brucei PAB1-binding protein , putative 0.0057 0.036 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0084 0.0608 0.0608
Echinococcus granulosus e3 ubiquitin protein ligase siah1 0.1114 1 1
Loa Loa (eye worm) TAR-binding protein 0.0061 0.0396 0.0396
Brugia malayi MH2 domain containing protein 0.0514 0.4533 0.4533
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0396 0.0396
Loa Loa (eye worm) hypothetical protein 0.1114 1 1
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.0396 0.0396
Schistosoma mansoni smad1 5 8 and 0.0035 0.0161 0.0161
Toxoplasma gondii LsmAD domain-containing protein 0.0057 0.036 1
Schistosoma mansoni hypothetical protein 0.0025 0.0074 0.0074
Brugia malayi latrophilin 2 splice variant baaae 0.0181 0.1496 0.1496
Schistosoma mansoni hypothetical protein 0.0084 0.0608 0.0608
Brugia malayi Calcitonin receptor-like protein seb-1 0.0265 0.2262 0.2262
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0396 0.0396
Loa Loa (eye worm) MH2 domain-containing protein 0.0035 0.0161 0.0161
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0396 0.0396
Echinococcus multilocularis GPCR, family 2 0.0084 0.0608 0.0608
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0017 0 0.5
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0084 0.0608 0.0608
Brugia malayi Smad1 0.0035 0.0161 0.0161
Schistosoma mansoni smad 0.0035 0.0161 0.0161
Loa Loa (eye worm) RNA binding protein 0.0061 0.0396 0.0396
Loa Loa (eye worm) MH2 domain-containing protein 0.0514 0.4533 0.4533
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0084 0.0608 0.0608
Brugia malayi N-terminal motif family protein 0.0159 0.1295 0.1295
Echinococcus granulosus mothers against decapentaplegic 5 0.0035 0.0161 0.0161
Trypanosoma cruzi PAB1-binding protein , putative 0.0057 0.036 1
Loa Loa (eye worm) Smad1 0.0035 0.0161 0.0161
Schistosoma mansoni tar DNA-binding protein 0.0061 0.0396 0.0396
Echinococcus granulosus GPCR family 2 0.0084 0.0608 0.0608

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 50 mM Inhibition of HL-60 cell adhesion to recombinant human Selectin E ChEMBL. 15936191
IC50 (binding) > 50 mM Inhibition of HL-60 cell adhesion to recombinant human Selectin P ChEMBL. 15936191
IC50 (binding) > 50 mM Inhibition of HL-60 cell adhesion to recombinant human Selectin E ChEMBL. 15936191
IC50 (binding) > 50 mM Inhibition of HL-60 cell adhesion to recombinant human Selectin P ChEMBL. 15936191
Inhibition (binding) = 14 % Inhibition of HL-60 cell adhesion to recombinant human Selectin P at 50 mM ChEMBL. 15936191
Inhibition (binding) = 14 % Inhibition of HL-60 cell adhesion to recombinant human Selectin P at 50 mM ChEMBL. 15936191
Inhibition (binding) = 31 % Inhibition of HL-60 cell adhesion to recombinant human Selectin E at 50 mM ChEMBL. 15936191
Inhibition (binding) = 31 % Inhibition of HL-60 cell adhesion to recombinant human Selectin E at 50 mM ChEMBL. 15936191

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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