Detailed information for compound 1292769

Basic information

Technical information
  • TDR Targets ID: 1292769
  • Name: 3-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4 -triazol-3-yl]sulfanyl]propanoic acid
  • MW: 400.408 | Formula: C18H16N4O5S
  • H donors: 1 H acceptors: 6 LogP: 2.76 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCSc1nnc(n1c1ccccc1)COc1ccc(cc1)[N+](=O)[O-]
  • InChi: 1S/C18H16N4O5S/c23-17(24)10-11-28-18-20-19-16(21(18)13-4-2-1-3-5-13)12-27-15-8-6-14(7-9-15)22(25)26/h1-9H,10-12H2,(H,23,24)
  • InChiKey: KPAVKZTUQFMEGO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]propanoic acid
  • 3-[[5-[(4-nitrophenoxy)methyl]-4-phenyl-1,2,4-triazol-3-yl]thio]propionic acid
  • MLS000714451
  • SMR000274430
  • 3-[5-(4-Nitro-phenoxymethyl)-4-phenyl-4H-[1,2,4]triazol-3-ylsulfanyl]-propionic
  • BAS 02915582

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
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 MH1 domain containing protein 0.0027 0.0071 0.0071
Echinococcus granulosus Smad4 0.0049 0.0368 0.1143
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0154 0.1779 1
Brugia malayi MH1 domain containing protein 0.0049 0.0368 0.0368
Toxoplasma gondii hypothetical protein 0.0053 0.0418 0.2202
Loa Loa (eye worm) isocitrate dehydrogenase 0.0064 0.0572 0.0572
Brugia malayi Pax transcription factor protein 2 0.0247 0.3051 0.3051
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0154 0.1779 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0064 0.0572 0.1774
Schistosoma mansoni tar DNA-binding protein 0.026 0.3223 0.4551
Trichomonas vaginalis glutaminase, putative 0.0545 0.7081 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0723 0.9478 0.9478
Schistosoma mansoni glutaminase 0.0545 0.7081 1
Brugia malayi Probable ClpP-like protease 0.0154 0.1779 0.1779
Schistosoma mansoni tar DNA-binding protein 0.026 0.3223 0.4551
Echinococcus granulosus GPCR family 2 0.0241 0.2961 0.9186
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0064 0.0572 0.1774
Loa Loa (eye worm) Smad1 0.0049 0.0368 0.0368
Schistosoma mansoni hypothetical protein 0.0241 0.2961 0.4181
Brugia malayi methionyl-tRNA synthetase 0.0054 0.0434 0.0434
Brugia malayi isocitrate dehydrogenase 0.0064 0.0572 0.0572
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0064 0.0572 1
Plasmodium falciparum methionine--tRNA ligase 0.0054 0.0434 0.2294
Giardia lamblia Methionyl-tRNA synthetase 0.0054 0.0434 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0034 0.0287
Schistosoma mansoni smad 0.0049 0.0368 0.052
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0235 0.2888 0.8961
Trypanosoma brucei PAB1-binding protein , putative 0.0024 0.0034 0.0287
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.0018 0.0055
Schistosoma mansoni methionine-tRNA synthetase 0.0054 0.0434 0.0613
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0054 0.0434 0.7512
Echinococcus multilocularis smad 0.0049 0.0368 0.1143
Loa Loa (eye worm) hypothetical protein 0.0179 0.212 0.212
Echinococcus granulosus methionine tRNA synthetase 0.0054 0.0434 0.1346
Echinococcus multilocularis muscleblind protein 0.018 0.2143 0.665
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0154 0.1779 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0101 0.1064 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0064 0.0572 0.5298
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0154 0.1779 0.2494
Brugia malayi latrophilin 2 splice variant baaae 0.052 0.6742 0.6742
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0154 0.1779 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0064 0.0572 0.3084
Loa Loa (eye worm) hypothetical protein 0.018 0.2143 0.2143
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0054 0.0434 0.7512
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0154 0.1779 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0247 0.3051 0.3051
Echinococcus granulosus dna polymerase kappa 0.0023 0.0018 0.0055
Loa Loa (eye worm) hypothetical protein 0.0023 0.0018 0.0018
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0241 0.2961 0.9186
Brugia malayi MH2 domain containing protein 0.0049 0.0368 0.0368
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0154 0.1779 0.5521
Brugia malayi MH1 domain containing protein 0.0027 0.0071 0.0071
Schistosoma mansoni smad1 5 8 and 0.0049 0.0368 0.052
Plasmodium vivax methionine--tRNA ligase, putative 0.0054 0.0434 0.2294
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0241 0.2961 0.9186
Loa Loa (eye worm) hypothetical protein 0.0024 0.0034 0.0034
Loa Loa (eye worm) glutaminase 0.0545 0.7081 0.7081
Onchocerca volvulus 0.0033 0.0155 0.0191
Schistosoma mansoni Smad4 0.0049 0.0368 0.052
Schistosoma mansoni hypothetical protein 0.0241 0.2961 0.4181
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0154 0.1779 0.5
Loa Loa (eye worm) nuclear factor I 0.0027 0.0071 0.0071
Brugia malayi MH2 domain containing protein 0.0049 0.0368 0.0368
Brugia malayi Muscleblind-like protein 0.018 0.2143 0.2143
Echinococcus multilocularis GPCR, family 2 0.0241 0.2961 0.9186
Echinococcus multilocularis isocitrate dehydrogenase 0.0064 0.0572 0.1774
Brugia malayi MH1 domain containing protein 0.0049 0.0368 0.0368
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0064 0.0572 0.1774
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0049 0.0368 0.1143
Loa Loa (eye worm) TAR-binding protein 0.026 0.3223 0.3223
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0064 0.0572 1
Brugia malayi Latrophilin receptor protein 2 0.0241 0.2961 0.2961
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0053 0.0418 0.2202
Echinococcus multilocularis muscleblind protein 1 0.018 0.2143 0.665
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0064 0.0572 0.3084
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0064 0.0572 0.0808
Echinococcus granulosus peptidase Clp S14 family 0.0101 0.1064 0.3301
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0053 0.0418 0.2202
Onchocerca volvulus 0.0247 0.3051 0.3775
Trypanosoma cruzi PAB1-binding protein , putative 0.0024 0.0034 0.0287
Brugia malayi RNA binding protein 0.026 0.3223 0.3223
Echinococcus multilocularis dna polymerase eta 0.0023 0.0018 0.0055
Echinococcus multilocularis dna polymerase kappa 0.0023 0.0018 0.0055
Loa Loa (eye worm) glutaminase 2 0.0545 0.7081 0.7081
Loa Loa (eye worm) hypothetical protein 0.018 0.2143 0.2143
Leishmania major methionyl-tRNA synthetase, putative 0.0054 0.0434 0.7512
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0241 0.2961 0.9186
Brugia malayi hypothetical protein 0.0179 0.212 0.212
Loa Loa (eye worm) MH2 domain-containing protein 0.0049 0.0368 0.0368
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0018 0.0018
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0154 0.1779 0.5
Loa Loa (eye worm) hypothetical protein 0.0154 0.1779 0.1779
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0064 0.0572 0.1774
Loa Loa (eye worm) hypothetical protein 0.0027 0.0071 0.0071
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.0033 0.0155 0.0155
Loa Loa (eye worm) latrophilin receptor protein 2 0.0241 0.2961 0.2961
Onchocerca volvulus 0.0619 0.8082 1
Echinococcus granulosus muscleblind protein 0.018 0.2143 0.665
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0054 0.0434 0.0589
Brugia malayi Isocitrate dehydrogenase 0.0064 0.0572 0.0572
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0235 0.2888 0.2888
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0049 0.0368 0.052
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.0018 0.0025
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0241 0.2961 0.2961
Brugia malayi RNA recognition motif domain containing protein 0.026 0.3223 0.3223
Toxoplasma gondii isocitrate dehydrogenase 0.0064 0.0572 0.3084
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.0018 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0235 0.2888 0.2888
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0154 0.1779 0.2494
Schistosoma mansoni tar DNA-binding protein 0.026 0.3223 0.4551
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0241 0.2961 0.9186
Brugia malayi hypothetical protein 0.0619 0.8082 0.8082
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0235 0.2888 0.8961
Loa Loa (eye worm) hypothetical protein 0.0619 0.8082 0.8082
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0064 0.0572 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0049 0.0368 0.1143
Toxoplasma gondii methionyl-tRNA synthetase 0.0054 0.0434 0.2294
Loa Loa (eye worm) transcription factor SMAD2 0.0723 0.9478 0.9478
Brugia malayi Smad1 0.0049 0.0368 0.0368
Schistosoma mansoni tar DNA-binding protein 0.026 0.3223 0.4551
Leishmania major hypothetical protein, conserved 0.0024 0.0034 0.0287
Schistosoma mansoni hypothetical protein 0.0241 0.2961 0.4181
Schistosoma mansoni smad1 5 8 and 0.0049 0.0368 0.052
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0235 0.2888 0.4078
Echinococcus granulosus TGF beta signal transducer SmadC 0.0049 0.0368 0.1143
Echinococcus granulosus dna polymerase eta 0.0023 0.0018 0.0055
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0154 0.1779 1
Echinococcus multilocularis peptidase Clp (S14 family) 0.0101 0.1064 0.3301
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0054 0.0434 0.398
Schistosoma mansoni hypothetical protein 0.052 0.6742 0.952
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0235 0.2888 0.8961
Schistosoma mansoni smad1 5 8 and 0.0049 0.0368 0.052
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0064 0.0572 1
Schistosoma mansoni eyes absent homolog 0.0179 0.212 0.2993
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.0018 0.0018
Schistosoma mansoni hypothetical protein 0.0241 0.2961 0.4181
Brugia malayi TAR-binding protein 0.026 0.3223 0.3223
Brugia malayi glutaminase DH11.1 0.0545 0.7081 0.7081
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0054 0.0434 0.0589
Echinococcus multilocularis tar DNA binding protein 0.026 0.3223 1
Brugia malayi MH2 domain containing protein 0.0723 0.9478 0.9478
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.0018 0.0025
Echinococcus granulosus tar DNA binding protein 0.026 0.3223 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0049 0.0368 0.1143
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0235 0.2888 0.8961
Loa Loa (eye worm) hypothetical protein 0.0179 0.212 0.212
Echinococcus granulosus smad 0.0049 0.0368 0.1143
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0235 0.2888 0.4078
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0064 0.0572 1
Loa Loa (eye worm) hypothetical protein 0.0241 0.2961 0.2961
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0235 0.2888 0.4078
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.026 0.3223 0.3223
Echinococcus multilocularis methionine tRNA synthetase 0.0054 0.0434 0.1346
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0054 0.0434 0.0118
Schistosoma mansoni DNA polymerase eta 0.0023 0.0018 0.0025
Toxoplasma gondii isocitrate dehydrogenase 0.0064 0.0572 0.3084
Loa Loa (eye worm) MH1 domain-containing protein 0.0049 0.0368 0.0368
Loa Loa (eye worm) RNA binding protein 0.026 0.3223 0.3223
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0101 0.1064 0.4744
Schistosoma mansoni tar DNA-binding protein 0.026 0.3223 0.4551
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0064 0.0572 0.1774
Echinococcus multilocularis Smad4 0.0049 0.0368 0.1143
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0101 0.1064 1
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0054 0.0434 0.0434
Schistosoma mansoni peptidase Clp (S14 family) 0.0154 0.1779 0.2513
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0154 0.1779 1
Brugia malayi hypothetical protein 0.0024 0.0034 0.0034
Mycobacterium ulcerans glutaminase 0.0545 0.7081 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0154 0.1779 0.5521
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.0018 0.0018
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.0018 0.0055
Loa Loa (eye worm) hypothetical protein 0.052 0.6742 0.6742

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.1623 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (binding) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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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