Detailed information for compound 1416875

Basic information

Technical information
  • TDR Targets ID: 1416875
  • Name: 3-methyl-4-nitro-N-(2H-1,2,4-triazol-3-yl)ben zamide
  • MW: 247.21 | Formula: C10H9N5O3
  • H donors: 2 H acceptors: 5 LogP: 1.35 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(c(c1)C)[N+](=O)[O-])Nc1n[nH]cn1
  • InChi: 1S/C10H9N5O3/c1-6-4-7(2-3-8(6)15(17)18)9(16)13-10-11-5-12-14-10/h2-5H,1H3,(H2,11,12,13,14,16)
  • InChiKey: WHQDNDFEPCHKOL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • AG-205/36915299
  • A1451/0064112
  • EU-0035649
  • ZINC00063718
  • STK057753
  • ZINC00536453
  • 3-methyl-4-nitro-N-4H-1,2,4-triazol-3-ylbenzamide
  • MLS000574799
  • SMR000196233
  • Oprea1_591594
  • Oprea1_128058

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens alkaline phosphatase, liver/bone/kidney Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus intestinal type alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis intestinal type alkaline phosphatase 1 Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus intestinal type alkaline phosphatase 1 Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma japonicum Alkaline phosphatase, tissue-nonspecific isozyme precursor, putative Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans vacuolar alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma japonicum ko:K01077 alkaline phosphatase [EC3.1.3.1], putative Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma mansoni hypothetical protein Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma mansoni alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus granulosus alkaline phosphatase intestinal gene 2 Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Echinococcus multilocularis intestinal type alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Candida albicans vacuolar alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
Schistosoma mansoni alkaline phosphatase Get druggable targets OG5_126976 All targets in OG5_126976
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 6-phosphofructokinase 0.0113 0.4607 0.5612
Echinococcus granulosus alkaline phosphatase 0.0196 0.8209 1
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.1081 0.1725
Loa Loa (eye worm) beta-lactamase 0.0037 0.1376 0.2352
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.1376 0.1676
Brugia malayi beta-lactamase 0.0037 0.1376 0.2641
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.1376 0.2418
Trichomonas vaginalis 6-phosphofructokinase, putative 0.003 0.1081 0.1725
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.1376 0.2418
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2117 0.2379
Brugia malayi beta-lactamase family protein 0.0037 0.1376 0.2641
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0.1081 1
Onchocerca volvulus 0.0037 0.1376 0.5
Echinococcus granulosus bloom syndrome protein 0.0025 0.0843 0.0784
Onchocerca volvulus 0.0037 0.1376 0.5
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0113 0.4607 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2117 0.2579
Trichomonas vaginalis DNA helicase recq1, putative 0.0025 0.0843 0.1166
Loa Loa (eye worm) RecQ helicase 0.0025 0.0843 0.1271
Toxoplasma gondii 6-phosphofructokinase 0.003 0.1081 0.7855
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.4607 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.2117 0.433
Echinococcus multilocularis intestinal type alkaline phosphatase 0.0196 0.8209 1
Echinococcus granulosus alkaline phosphatase intestinal gene 2 0.0196 0.8209 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.003 0.1081 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.1376 0.2418
Schistosoma mansoni DNA helicase recq1 0.001 0.0216 0.0263
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2117 0.2579
Brugia malayi phosphofructokinase 0.0113 0.4607 1
Echinococcus multilocularis bloom syndrome protein 0.0025 0.0843 0.0784
Schistosoma mansoni blooms syndrome DNA helicase 0.002 0.0618 0.0753
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.003 0.1081 0.2346
Schistosoma mansoni alkaline phosphatase 0.0196 0.8209 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.2117 0.3856
Loa Loa (eye worm) hypothetical protein 0.0037 0.1376 0.2352
Loa Loa (eye worm) hypothetical protein 0.0037 0.1376 0.2352
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.4607 1
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0017 0.0488 0.355
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2117 0.2379
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0113 0.4607 0.3747
Schistosoma mansoni DNA helicase recq5 0.001 0.0216 0.0263
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0022 0.0713 0.5747
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.4607 1
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.003 0.1081 0.5
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.1081 0.1725
Leishmania major hypothetical protein, conserved 0.0037 0.1376 0.2418
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.1081 0.1725
Onchocerca volvulus 0.0037 0.1376 0.5
Loa Loa (eye worm) hypothetical protein 0.0037 0.1376 0.2352
Brugia malayi Bloom's syndrome protein homolog 0.0025 0.0843 0.1427
Trichomonas vaginalis DNA helicase recq, putative 0.0025 0.0843 0.1166
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.4607 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0113 0.4607 1
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.4607 1
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.1081 0.1725
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.1081 0.1725
Loa Loa (eye worm) hypothetical protein 0.0037 0.1376 0.2352
Leishmania major ATP-dependent phosphofructokinase 0.0113 0.4607 1
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0113 0.4607 1
Loa Loa (eye worm) hypothetical protein 0.0125 0.5147 1
Brugia malayi 6-phosphofructokinase 0.0113 0.4607 1
Echinococcus granulosus intestinal type alkaline phosphatase 0.0196 0.8209 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.1376 0.1451
Loa Loa (eye worm) phosphofructokinase 0.0113 0.4607 0.8906
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0216 0.157
Echinococcus multilocularis intestinal type alkaline phosphatase 1 0.0196 0.8209 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.1376 0.2641
Loa Loa (eye worm) 6-phosphofructokinase 0.0113 0.4607 0.8906
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.1376 0.2418
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.1376 0.2418
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.1376 0.1676
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.003 0.1081 1
Schistosoma mansoni alkaline phosphatase 0.0196 0.8209 1
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0.1081 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.1376 0.2352
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0216 0.157
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.2117 0.2579
Toxoplasma gondii phosphofructokinase domain-containing protein 0.003 0.1081 0.7855
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0113 0.4607 1
Echinococcus granulosus 6 phosphofructokinase 0.0113 0.4607 0.5494
Echinococcus multilocularis 6 phosphofructokinase 0.0113 0.4607 0.5494
Loa Loa (eye worm) hypothetical protein 0.0037 0.1376 0.2352
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.1376 0.2418
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.1081 0.1725
Entamoeba histolytica recQ family helicase, putative 0.0013 0.0346 0.075
Brugia malayi beta-lactamase family protein 0.0037 0.1376 0.2641
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.2117 0.2379
Echinococcus multilocularis alkaline phosphatase, intestinal, gene 2 0.0196 0.8209 1
Echinococcus granulosus intestinal type alkaline phosphatase 1 0.0196 0.8209 1
Toxoplasma gondii ABC1 family protein 0.0037 0.1376 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.1376 0.1451
Plasmodium vivax hypothetical protein, conserved 0.0037 0.1376 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.2117 0.2379
Loa Loa (eye worm) 6-phosphofructokinase 0.0113 0.4607 0.8906
Trichomonas vaginalis phosphofructokinase, putative 0.0113 0.4607 1
Echinococcus multilocularis alkaline phosphatase 0.0196 0.8209 1
Schistosoma mansoni 6-phosphofructokinase 0.0113 0.4607 0.5612
Schistosoma mansoni hypothetical protein 0.0102 0.4157 0.5065
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0113 0.4607 1
Plasmodium vivax 6-phosphofructokinase, putative 0.003 0.1081 0.6643
Entamoeba histolytica phosphofructokinase, putative 0.0113 0.4607 1
Toxoplasma gondii phosphofructokinase PFKII 0.003 0.1081 0.7855
Plasmodium vivax 6-phosphofructokinase, putative 0.003 0.1081 0.6643
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.1376 0.2418
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.1376 0.2418
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.1376 0.2352
Trichomonas vaginalis esterase, putative 0.0037 0.1376 0.2418
Brugia malayi 6-phosphofructokinase 0.0113 0.4607 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 7.6 uM PUBCHEM_BIOASSAY: SAR assay for compounds activating TNAP in the presence of 100 mM DEA performed in a luminescence assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1001, AID1056, AID1450, AID1548, AID1941, AID518, AID813] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: VP16 counterscreen qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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