Detailed information for compound 1435022

Basic information

Technical information
  • TDR Targets ID: 1435022
  • Name: 2-(3-bromophenoxy)ethyl 5,7-dimethyl-[1,2,4]t riazolo[1,5-a]pyrimidine-2-carboxylate
  • MW: 391.219 | Formula: C16H15BrN4O3
  • H donors: 0 H acceptors: 4 LogP: 3.44 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc(c1)OCCOC(=O)c1nn2c(n1)nc(cc2C)C
  • InChi: 1S/C16H15BrN4O3/c1-10-8-11(2)21-16(18-10)19-14(20-21)15(22)24-7-6-23-13-5-3-4-12(17)9-13/h3-5,8-9H,6-7H2,1-2H3
  • InChiKey: ZSIHBJKXZVOVKP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxylic acid 2-(3-bromophenoxy)ethyl ester
  • ZINC02660940
  • MLS000054017
  • SMR000063809
  • T5252759

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Influenza A virus Nonstructural protein 1 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota 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
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.5 0.5
Echinococcus multilocularis dna polymerase eta 0.0023 0.5 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.5 0.5
Leishmania major DNA polymerase eta, putative 0.0023 0.5 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Schistosoma mansoni DNA polymerase eta 0.0023 0.5 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0.5 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.5 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.5 0.5
Trypanosoma brucei unspecified product 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Leishmania major DNA polymerase kappa, putative 0.0023 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.5 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.5 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.5 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.5 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.5 0.5
Echinococcus granulosus dna polymerase eta 0.0023 0.5 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.5 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 0.5 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Influenza NS1 Protein Function. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] 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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