Detailed information for compound 1375267

Basic information

Technical information
  • TDR Targets ID: 1375267
  • Name: (3-amino-1,2,4-triazol-4-yl)-(2,3-dimethoxyph enyl)methanone
  • MW: 248.238 | Formula: C11H12N4O3
  • H donors: 1 H acceptors: 3 LogP: 1.11 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(OC)cccc1C(=O)n1cnnc1N
  • InChi: 1S/C11H12N4O3/c1-17-8-5-3-4-7(9(8)18-2)10(16)15-6-13-14-11(15)12/h3-6H,1-2H3,(H2,12,14)
  • InChiKey: NKPSSJSMZHHWJT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ZINC02873702
  • STK228875
  • 4-(2,3-dimethoxybenzoyl)-4H-1,2,4-triazol-3-amine
  • MLS000099877
  • SMR000080908

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens coagulation factor XII (Hageman factor) Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Schistosoma mansoni adenosine kinase 0.0123 0.0257 1
Leishmania major tagatose-6-phosphate kinase-like protein 0.0123 0.0257 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0006 0.0223
Entamoeba histolytica ribokinase, putative 0.0123 0.0257 0.5
Leishmania major adenosine kinase-like protein 0.0123 0.0257 1
Brugia malayi Ribokinase 0.0123 0.0257 0.0251
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0123 0.0257 1
Entamoeba histolytica kinase, PfkB family 0.0123 0.0257 0.5
Trichomonas vaginalis ribokinase, putative 0.0123 0.0257 1
Mycobacterium ulcerans fructokinase, PfkB 0.0123 0.0257 1
Onchocerca volvulus Putative pyridoxal kinase 0.0123 0.0257 0.0251
Brugia malayi Adenosine kinase-like 0.0123 0.0257 0.0251
Leishmania major ribokinase, putative 0.0123 0.0257 1
Mycobacterium tuberculosis Adenosine kinase 0.0123 0.0257 0.3395
Echinococcus granulosus adenosine kinase 0.0123 0.0257 1
Echinococcus granulosus ribokinase 0.0123 0.0257 1
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0123 0.0257 0.5
Toxoplasma gondii kinase, pfkB family protein 0.0123 0.0257 1
Trypanosoma cruzi ribokinase, putative 0.0123 0.0257 1
Trypanosoma brucei adenosine kinase, putative 0.0123 0.0257 1
Mycobacterium leprae Probable adenosine kinase adk 0.0123 0.0257 1
Schistosoma mansoni ribokinase 0.0123 0.0257 1
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0123 0.0257 1
Trypanosoma cruzi adenosine kinase, putative 0.0123 0.0257 1
Leishmania major putative PfkB family sugar kinase 0.0123 0.0257 1
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0123 0.0257 1
Echinococcus multilocularis ribokinase 0.0123 0.0257 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0006 0.5
Leishmania major adenosine kinase, putative 0.0123 0.0257 1
Trypanosoma brucei adenosine kinase, putative 0.0123 0.0257 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.0746 1
Trypanosoma brucei ribokinase, putative 0.0123 0.0257 1
Loa Loa (eye worm) hypothetical protein 0.3209 1 1
Trypanosoma cruzi adenosine kinase, putative 0.0123 0.0257 1
Mycobacterium tuberculosis Ribokinase RbsK 0.0123 0.0257 0.3395
Leishmania major adenosine kinase-like protein 0.0123 0.0257 1
Giardia lamblia Ribokinase 0.0123 0.0257 0.5
Echinococcus multilocularis adenosine kinase 0.0123 0.0257 1
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0123 0.0257 0.3395
Entamoeba histolytica fructokinase, putative 0.0123 0.0257 0.5
Trypanosoma brucei ribokinase, putative 0.0123 0.0257 1
Schistosoma mansoni adenosine kinase 0.0123 0.0257 1
Leishmania major tagatose-6-phosphate kinase-like protein 0.0123 0.0257 1
Trypanosoma cruzi adenosine kinase, putative 0.0123 0.0257 1
Trypanosoma cruzi adenosine kinase, putative 0.0123 0.0257 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.0257 0.0251
Onchocerca volvulus Ribokinase homolog 0.0123 0.0257 0.0251
Trichomonas vaginalis ribokinase, putative 0.0123 0.0257 1
Toxoplasma gondii kinase, pfkB family protein 0.0123 0.0257 1
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0123 0.0257 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0123 0.0257 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.0257 0.0251
Onchocerca volvulus 0.3209 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0006 0.0223
Trichomonas vaginalis ribokinase, putative 0.0123 0.0257 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 3.640303333 uM PUBCHEM_BIOASSAY: Factor XIIa Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID684] ChEMBL. No reference
IC50 (functional) 3.640303333 uM PUBCHEM_BIOASSAY: Factor XIIa 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID800] ChEMBL. No reference
Potency (functional) = 0.3548 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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