Detailed information for compound 68360

Basic information

Technical information
  • TDR Targets ID: 68360
  • Name: ethyl 2-[amino(2-cyanoethyl)amino]-1,3-benzox azole-5-carboxylate
  • MW: 274.275 | Formula: C13H14N4O3
  • H donors: 1 H acceptors: 3 LogP: 1.38 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc2c(c1)nc(o2)N(CCC#N)N
  • InChi: 1S/C13H14N4O3/c1-2-19-12(18)9-4-5-11-10(8-9)16-13(20-11)17(15)7-3-6-14/h4-5,8H,2-3,7,15H2,1H3
  • InChiKey: GWRKFHDHBKLLTL-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-[amino(2-cyanoethyl)amino]-1,3-benzoxazole-5-carboxylic acid ethyl ester
  • ethyl 2-[azanyl(2-cyanoethyl)amino]-1,3-benzoxazole-5-carboxylate
  • ethyl 2-(amino-(2-cyanoethyl)amino)-1,3-benzoxazole-5-carboxylate
  • 2-(amino-(2-cyanoethyl)amino)-1,3-benzoxazole-5-carboxylic acid ethyl ester

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
Brugia malayi prolyl oligopeptidase family protein 0.0195 0.3638 1
Schistosoma mansoni hypothetical protein 0.0167 0.2928 0.4886
Loa Loa (eye worm) hypothetical protein 0.0053 0.0083 0.0229
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0065 0.0388 0.0523
Schistosoma mansoni hypothetical protein 0.0167 0.2928 0.4886
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0065 0.0388 0.5
Loa Loa (eye worm) STAT protein 0.0158 0.2724 0.7488
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0065 0.0388 0.5
Echinococcus multilocularis geminin 0.0167 0.2928 0.2868
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0065 0.0388 0.5
Echinococcus granulosus endonuclease exonuclease phosphatase 0.0185 0.3385 0.333
Echinococcus granulosus neuropeptide receptor A26 0.0448 1 1
Brugia malayi STAT protein, DNA binding domain containing protein 0.0158 0.2724 0.7488
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0065 0.0388 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0195 0.3638 0.3584
Brugia malayi prolyl oligopeptidase family protein 0.0065 0.0388 0.1067
Echinococcus multilocularis neuropeptide receptor A26 0.0448 1 1
Loa Loa (eye worm) MBCTL1 0.0053 0.0083 0.0229
Schistosoma mansoni hypothetical protein 0.0285 0.5905 1
Echinococcus granulosus geminin 0.0167 0.2928 0.2868
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0195 0.3638 0.3584
Echinococcus multilocularis neuropeptide s receptor 0.0448 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0195 0.3638 0.6106
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0053 0.0083 0.0229
Toxoplasma gondii 1,3-beta-glucan synthase component protein 0.0222 0.433 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0065 0.0388 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.0065 0.0388 0.0307
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.0185 0.3385 0.333
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0195 0.3638 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0195 0.3638 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0065 0.0388 0.0307

Activities

Activity type Activity value Assay description Source Reference
ED40 (functional) NA 0 uM kg-1 In vivo inhibition of rat dermal passive revers arthus reaction following p.o. administration; Inactive. ChEMBL. 2970549

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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