Detailed information for compound 1435081

Basic information

Technical information
  • TDR Targets ID: 1435081
  • Name: methyl 2-(phenylsulfonyl-(1,2,4-triazol-4-yl) amino)acetate
  • MW: 296.302 | Formula: C11H12N4O4S
  • H donors: 0 H acceptors: 5 LogP: 0.49 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)CN(S(=O)(=O)c1ccccc1)n1cnnc1
  • InChi: 1S/C11H12N4O4S/c1-19-11(16)7-15(14-8-12-13-9-14)20(17,18)10-5-3-2-4-6-10/h2-6,8-9H,7H2,1H3
  • InChiKey: RTMXTAXJTJKWSO-UHFFFAOYSA-N  

Network

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Synonyms

  • 2-(phenylsulfonyl-(1,2,4-triazol-4-yl)amino)acetic acid methyl ester
  • methyl 2-(phenylsulfonyl-(1,2,4-triazol-4-yl)amino)ethanoate
  • ZINC00315387
  • MLS000111921
  • SMR000107840

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Plasmodium falciparum M18 aspartyl aminopeptidase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 Get druggable targets OG5_128020 All targets in OG5_128020
Plasmodium falciparum M18 aspartyl aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Trypanosoma congolense aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Mycobacterium leprae PROBABLE AMINOPEPTIDASE PEPC Get druggable targets OG5_128020 All targets in OG5_128020
Trypanosoma brucei gambiense aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 Get druggable targets OG5_128020 All targets in OG5_128020
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_128020 All targets in OG5_128020
Trypanosoma cruzi aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Candida albicans similar to vacuolar aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Plasmodium knowlesi M18 aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Trypanosoma brucei aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Neospora caninum hypothetical protein Get druggable targets OG5_128020 All targets in OG5_128020
Schistosoma japonicum ko:K01267 aspartyl aminopeptidase [EC3.4.11.21], putative Get druggable targets OG5_128020 All targets in OG5_128020
Plasmodium berghei M18 aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Trypanosoma cruzi metallo-peptidase, Clan MH, Family M20 Get druggable targets OG5_128020 All targets in OG5_128020
Babesia bovis aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Echinococcus multilocularis aspartyl aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Brugia malayi Aspartyl aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Candida albicans similar to vacuolar aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Cryptosporidium parvum possible aspartyl aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128020 All targets in OG5_128020
Schistosoma mansoni aspartyl aminopeptidase (M18 family) Get druggable targets OG5_128020 All targets in OG5_128020
Leishmania infantum aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 Get druggable targets OG5_128020 All targets in OG5_128020
Entamoeba histolytica aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Leishmania mexicana aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 Get druggable targets OG5_128020 All targets in OG5_128020
Leishmania major aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 Get druggable targets OG5_128020 All targets in OG5_128020
Plasmodium yoelii aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Loa Loa (eye worm) aspartyl aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Plasmodium vivax M18 aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Echinococcus granulosus aspartyl aminopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Trypanosoma brucei aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase Get druggable targets OG5_128020 All targets in OG5_128020
Leishmania donovani aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Theileria parva aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020
Mycobacterium tuberculosis Probable aminopeptidase PepC Get druggable targets OG5_128020 All targets in OG5_128020
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128020 All targets in OG5_128020
Schistosoma mansoni aspartyl aminopeptidase (M18 family) Get druggable targets OG5_128020 All targets in OG5_128020
Entamoeba histolytica aspartyl aminopeptidase, putative Get druggable targets OG5_128020 All targets in OG5_128020

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
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0087 0.5 0.5
Echinococcus multilocularis aspartyl aminopeptidase 0.0087 0.5 0.5
Plasmodium falciparum M18 aspartyl aminopeptidase 0.0087 0.5 0.5
Schistosoma mansoni aspartyl aminopeptidase (M18 family) 0.0087 0.5 0.5
Echinococcus granulosus aspartyl aminopeptidase 0.0087 0.5 0.5
Trypanosoma brucei aspartyl aminopeptidase, putative 0.0087 0.5 0.5
Plasmodium vivax M18 aspartyl aminopeptidase, putative 0.0087 0.5 0.5
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0087 0.5 0.5
Trypanosoma cruzi aspartyl aminopeptidase, putative 0.0087 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0087 0.5 0.5
Trypanosoma cruzi metallo-peptidase, Clan MH, Family M20 0.0087 0.5 0.5
Mycobacterium leprae PROBABLE AMINOPEPTIDASE PEPC 0.0087 0.5 0.5
Leishmania major aspartyl aminopeptidase, putative,metallo-peptidase, Clan MH, Family M20 0.0087 0.5 0.5
Loa Loa (eye worm) aspartyl aminopeptidase 0.0087 0.5 0.5
Entamoeba histolytica aminopeptidase, putative 0.0087 0.5 0.5
Mycobacterium tuberculosis Probable aminopeptidase PepC 0.0087 0.5 0.5
Entamoeba histolytica aspartyl aminopeptidase, putative 0.0087 0.5 0.5
Schistosoma mansoni aspartyl aminopeptidase (M18 family) 0.0087 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0087 0.5 0.5
Trichomonas vaginalis Clan MH, family M18, aspartyl aminopeptidase-like metallopeptidase 0.0087 0.5 0.5
Trypanosoma brucei aspartyl aminopeptidase, putative 0.0087 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.49728 um PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay for inhibitors of the Plasmodium falciparum M18 Aspartyl Aminopeptidase (PFM18AAP). (Class of assay: confirmatory) [Related PubChem assays: 2170 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)] ChEMBL. No reference
IC50 (binding) > 59.642 um PUBCHEM_BIOASSAY: QFRET-based counterscreen for inhibitors of PFM18AAP: biochemical high throughput dose response assay for inhibitors of the Cathepsin L proteinase (CTSL1). (Class of assay: confirmatory) [Related pubchem assays: 2178 (Confirmation screen (PFM18AAP inhibitors).), 1855 (Summary AID.)] ChEMBL. No 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) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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