Detailed information for compound 1382518

Basic information

Technical information
  • TDR Targets ID: 1382518
  • Name: 2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16 -diazacyclooctadec-7-yl]acetic acid
  • MW: 378.418 | Formula: C16H30N2O8
  • H donors: 2 H acceptors: 4 LogP: -5.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CN1CCOCCOCCN(CCOCCOCC1)CC(=O)O
  • InChi: 1S/C16H30N2O8/c19-15(20)13-17-1-5-23-9-10-25-7-3-18(14-16(21)22)4-8-26-12-11-24-6-2-17/h1-14H2,(H,19,20)(H,21,22)
  • InChiKey: NCKZZTXKSYMGTD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[16-(carboxymethyl)-1,4,10,13-tetraoxa-7,16-diazacyclooctadec-7-yl]ethanoic acid
  • MLS000078293
  • SMR000034079
  • CBDivE_002580
  • ST5307276
  • 2-[16-(2-oxido-2-oxoethyl)-1,4,10,13-tetraoxa-7,16-diazoniacyclooctadec-7-yl]acetate
  • 2-[16-(2-oxido-2-oxo-ethyl)-1,4,10,13-tetraoxa-7,16-diazoniacyclooctadec-7-yl]acetate
  • 2-[16-(2-keto-2-oxido-ethyl)-1,4,10,13-tetraoxa-7,16-diazoniacyclooctadec-7-yl]acetate
  • 2-[16-(2-oxido-2-oxo-ethyl)-1,4,10,13-tetraoxa-7,16-diazoniacyclooctadec-7-yl]ethanoate
  • 72912-01-7
  • ZINC03896111

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Hypothetical protein Nonstructural protein 1   230 aa 202 aa 23.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0199 0.4014 0.3805
Toxoplasma gondii LsmAD domain-containing protein 0.0058 0.1023 0.8236
Schistosoma mansoni aspartate carbamoyltransferase 0.0033 0.0474 0.0141
Trypanosoma cruzi PAB1-binding protein , putative 0.0058 0.1023 0.5
Schistosoma mansoni cpg binding protein 0.0034 0.0498 0.0166
Mycobacterium tuberculosis Probable bifunctional purine biosynthesis protein PurH: phosphoribosylaminoimidazolecarboxamide formyltransferase (AICAR transfo 0.025 0.5109 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0026 0.0338 0.0335
Echinococcus multilocularis tumor protein p63 0.0351 0.7266 0.7266
Brugia malayi CXXC zinc finger family protein 0.0034 0.0498 0.4873
Trypanosoma brucei PAB1-binding protein , putative 0.0058 0.1023 0.5
Onchocerca volvulus 0.0051 0.0876 1
Plasmodium vivax ataxin-2 like protein, putative 0.0058 0.1023 1
Leishmania major hypothetical protein, conserved 0.0058 0.1023 1
Schistosoma mansoni cpg binding protein 0.0036 0.0539 0.0209
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0026 0.0338 0.0335
Schistosoma mansoni hypothetical protein 0.048 1 1
Mycobacterium leprae Probable bifunctional purine biosynthesis protein PurH : phosphoribosylaminoimidazolecarboxamide formyltransferase (aicar transf 0.025 0.5109 0.5
Echinococcus multilocularis dnaJ subfamily B 0.048 1 1
Echinococcus granulosus tumor protein p63 0.0351 0.7266 0.7266
Mycobacterium ulcerans bifunctional phosphoribosylaminoimidazolecarboxamide formyltransferase/IMP cyclohydrolase 0.025 0.5109 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0058 0.1023 1
Brugia malayi hypothetical protein 0.0038 0.0583 0.5696
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.1303 0.0999
Schistosoma mansoni hypothetical protein 0.0199 0.4014 0.3805
Loa Loa (eye worm) hypothetical protein 0.0058 0.1023 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0064 0.114 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0876 0.8567
Plasmodium falciparum ataxin-2 like protein, putative 0.0058 0.1023 1
Schistosoma mansoni cpg binding protein 0.0036 0.0539 0.0209
Schistosoma mansoni hypothetical protein 0.0054 0.0927 0.0609
Wolbachia endosymbiont of Brugia malayi AICAR transformylase/IMP cyclohydrolase PurH 0.025 0.5109 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0034 0.0498 0.4859
Echinococcus granulosus cpg binding protein 0.0036 0.0539 0.0537
Echinococcus multilocularis geminin 0.0199 0.4014 0.4013
Echinococcus multilocularis cpg binding protein 0.0036 0.0539 0.0537
Brugia malayi hypothetical protein 0.0058 0.1023 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0058 0.1023 0.5
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0876 0.0558
Echinococcus granulosus geminin 0.0199 0.4014 0.4013

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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