Detailed information for compound 1401933

Basic information

Technical information
  • TDR Targets ID: 1401933
  • Name: 4-methyl-3-(1-phenyl-5-pyrrol-1-ylpyrazol-4-y l)-5-prop-2-enylsulfanyl-1,2,4-triazole
  • MW: 362.451 | Formula: C19H18N6S
  • H donors: 0 H acceptors: 3 LogP: 3.28 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCSc1nnc(n1C)c1cnn(c1n1cccc1)c1ccccc1
  • InChi: 1S/C19H18N6S/c1-3-13-26-19-22-21-17(23(19)2)16-14-20-25(15-9-5-4-6-10-15)18(16)24-11-7-8-12-24/h3-12,14H,1,13H2,2H3
  • InChiKey: HSICKIXOLVKQBG-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 3-allylsulfanyl-4-methyl-5-(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)-1,2,4-triazole
  • 3-(allylthio)-4-methyl-5-[1-phenyl-5-(1-pyrrolyl)-4-pyrazolyl]-1,2,4-triazole
  • 3-(allylthio)-4-methyl-5-(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)-1,2,4-triazole
  • 4-methyl-3-(1-phenyl-5-pyrrol-1-yl-pyrazol-4-yl)-5-prop-2-enylsulfanyl-1,2,4-triazole
  • ZINC04050344
  • MLS000541547
  • SMR000126405
  • allyl 4-methyl-5-[1-phenyl-5-(1H-pyrrol-1-yl)-1H-pyrazol-4-yl]-4H-1,2,4-triazol-3-yl sulfide
  • 11P-364S

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.041 0.2566
Mycobacterium leprae Probable DNA gyrase (subunit A) GyrA (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (Type II DNA topoisomerase) 0.0177 0.2913 1
Leishmania major mitochondrial DNA topoisomerase II 0.0158 0.2519 1
Schistosoma mansoni DNA topoisomerase II 0.0115 0.1596 1
Chlamydia trachomatis DNA gyrase subunit B 0.0183 0.3054 0.2671
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0115 0.1596 0.5
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.01 0.1267 0.4414
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0115 0.1596 1
Trypanosoma cruzi DNA topoisomerase II, putative 0.01 0.1267 0.4414
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0158 0.2519 1
Toxoplasma gondii DNA topoisomerase 2, putative 0.0115 0.1596 0.0543
Trypanosoma brucei DNA topoisomerase II beta, putative 0.01 0.1267 0.4414
Giardia lamblia DNA topoisomerase II 0.0109 0.1452 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.041 0.2566
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0115 0.1596 0.5
Loa Loa (eye worm) TOPoisomerase family member 0.0115 0.1596 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0521 0.3267
Trypanosoma brucei DNA topoisomerase ii 0.0158 0.2519 1
Loa Loa (eye worm) hypothetical protein 0.0065 0.0521 0.3267
Brugia malayi Probable DNA topoisomerase II 0.0115 0.1596 1
Leishmania major DNA topoisomerase ii 0.01 0.1267 0.4414
Trypanosoma cruzi DNA topoisomerase II, putative 0.01 0.1267 0.4414
Loa Loa (eye worm) hypothetical protein 0.006 0.041 0.2566
Entamoeba histolytica DNA topoisomerase II, putative 0.0115 0.1596 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.041 0.2566
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.0278 0.174
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0115 0.1596 0.5
Trypanosoma cruzi mitochondrial DNA topoisomerase II, putative 0.0158 0.2519 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0183 0.3054 0.1734
Chlamydia trachomatis DNA gyrase subunit B 0.014 0.213 0.1697
Schistosoma mansoni DNA polymerase eta 0.0054 0.0278 0.174
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0115 0.1596 1
Plasmodium falciparum DNA gyrase subunit B 0.0183 0.3054 0.1734
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0115 0.1596 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0278 0.174
Trichomonas vaginalis DNA topoisomerase II, putative 0.0115 0.1596 0.5
Brugia malayi DNA gyrase/topoisomerase IV, A subunit family protein 0.0115 0.1596 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 3.9811 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (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
Potency (functional) 26.8545 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying the Cell-Membrane Permeable IMPase Inhibitors: Potentiation with Lithium. (Class of assay: confirmatory) [Related pubchem assays: 901 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] 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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