Detailed information for compound 1421989

Basic information

Technical information
  • TDR Targets ID: 1421989
  • Name: [2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2 -yl)phenyl] acetate
  • MW: 337.396 | Formula: C18H15N3O2S
  • H donors: 0 H acceptors: 4 LogP: 3.89 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1nc(nc(n1)c1ccccc1OC(=O)C)c1ccccc1
  • InChi: 1S/C18H15N3O2S/c1-12(22)23-15-11-7-6-10-14(15)17-19-16(20-18(21-17)24-2)13-8-4-3-5-9-13/h3-11H,1-2H3
  • InChiKey: AQOBMOJESPQNPD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • acetic acid [2-[4-(methylthio)-6-phenyl-1,3,5-triazin-2-yl]phenyl] ester
  • acetic acid [2-[4-(methylthio)-6-phenyl-s-triazin-2-yl]phenyl] ester
  • [2-(4-methylsulfanyl-6-phenyl-1,3,5-triazin-2-yl)phenyl] ethanoate
  • Oprea1_481012
  • ZINC00044245

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor necrosis factor (ligand) superfamily, member 10 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0196 0.056
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0235 0.2114 1
Loa Loa (eye worm) transcription factor SMAD2 0.0864 0.8187 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0154 0.1335 0.4744
Brugia malayi RNA recognition motif domain containing protein 0.0379 0.3508 0.4284
Brugia malayi Smad1 0.0059 0.0419 0.0512
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0235 0.2114 1
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0154 0.1335 1
Echinococcus granulosus mothers against decapentaplegic 6 0.0026 0.0105 0.0299
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0026 0.0105 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0196 0.056
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0059 0.0419 0.1195
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0154 0.1335 1
Loa Loa (eye worm) MH1 domain-containing protein 0.0059 0.0419 0.0512
Schistosoma mansoni smad1 5 8 and 0.0059 0.0419 0.1195
Schistosoma mansoni smad 0.0059 0.0419 0.1195
Brugia malayi mothers against decapentaplegic homolog 3 0.0026 0.0105 0.0128
Echinococcus multilocularis smad 0.0059 0.0419 0.1195
Loa Loa (eye worm) hypothetical protein 0.008 0.062 0.0758
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.008 0.062 0.1768
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0631 0.2984
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0235 0.2114 1
Schistosoma mansoni tar DNA-binding protein 0.0379 0.3508 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0 0.5
Brugia malayi MH1 domain containing protein 0.0033 0.0165 0.0202
Brugia malayi hypothetical protein 0.0036 0.0196 0.024
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.008 0.062 0.1768
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0252 0.2282 0.2787
Schistosoma mansoni smad 0.0026 0.0105 0.0299
Brugia malayi MH1 domain containing protein 0.0059 0.0419 0.0512
Echinococcus granulosus mothers against decapentaplegic 2 0.0026 0.0105 0.0299
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0235 0.2114 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0235 0.2114 0.5
Schistosoma mansoni Smad4 0.0026 0.0105 0.0299
Loa Loa (eye worm) latrophilin receptor protein 2 0.008 0.062 0.0758
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0235 0.2114 1
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0299 0.2739 0.2593
Brugia malayi Latrophilin receptor protein 2 0.008 0.062 0.0758
Echinococcus granulosus mothers against decapentaplegic 5 0.0059 0.0419 0.1195
Loa Loa (eye worm) hypothetical protein 0.0026 0.0105 0.0128
Giardia lamblia DNA repair protein RAD52 0.1052 1 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0015 0 0.5
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0235 0.2114 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0165 0.0202
Schistosoma mansoni smad1 5 8 and 0.0059 0.0419 0.1195
Echinococcus multilocularis mothers against decapentaplegic 6 0.0026 0.0105 0.0299
Toxoplasma gondii hypothetical protein 0.0081 0.0631 0.2984
Schistosoma mansoni hypothetical protein 0.0172 0.1513 0.4313
Schistosoma mansoni hypothetical protein 0.008 0.062 0.1768
Schistosoma mansoni hypothetical protein 0.008 0.062 0.1768
Schistosoma mansoni smad1 5 8 and 0.0059 0.0419 0.1195
Schistosoma mansoni tar DNA-binding protein 0.0379 0.3508 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.0631 0.2984
Echinococcus multilocularis mothers against decapentaplegic 5 0.0059 0.0419 0.1195
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0196 0.056
Schistosoma mansoni hypothetical protein 0.008 0.062 0.1768
Brugia malayi MH2 domain containing protein 0.0864 0.8187 1
Loa Loa (eye worm) RNA binding protein 0.0379 0.3508 0.4284
Schistosoma mansoni tar DNA-binding protein 0.0379 0.3508 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0235 0.2114 0.6028
Schistosoma mansoni tar DNA-binding protein 0.0379 0.3508 1
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0059 0.0419 0.1195
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0252 0.2282 0.2787
Loa Loa (eye worm) MH1 domain-containing protein 0.0026 0.0105 0.0128
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0235 0.2114 0.5
Echinococcus granulosus GPCR family 2 0.008 0.062 0.1768
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0252 0.2282 0.2787
Brugia malayi MH2 domain containing protein 0.0059 0.0419 0.0512
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0235 0.2114 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.0196 0.056
Loa Loa (eye worm) TAR-binding protein 0.0379 0.3508 0.4284
Echinococcus multilocularis tar DNA binding protein 0.0379 0.3508 1
Brugia malayi MH2 domain containing protein 0.0026 0.0105 0.0128
Loa Loa (eye worm) nuclear factor I 0.0033 0.0165 0.0202
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0 0.5
Brugia malayi MH1 domain containing protein 0.0059 0.0419 0.0512
Echinococcus granulosus peptidase Clp S14 family 0.0154 0.1335 0.3805
Schistosoma mansoni Smad4 0.0026 0.0105 0.0299
Loa Loa (eye worm) hypothetical protein 0.0235 0.2114 0.2583
Echinococcus multilocularis peptidase Clp (S14 family) 0.0154 0.1335 0.3805
Echinococcus granulosus Smad4 0.0059 0.0419 0.1195
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.008 0.062 0.1768
Brugia malayi MH2 domain containing protein 0.0059 0.0419 0.0512
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.008 0.062 0.1768
Schistosoma mansoni hypothetical protein 0.008 0.062 0.1768
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0235 0.2114 0.6028
Echinococcus granulosus TGF beta signal transducer SmadC 0.0059 0.0419 0.1195
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0235 0.2114 0.5
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0015 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0172 0.1513 0.1848
Schistosoma mansoni peptidase Clp (S14 family) 0.0235 0.2114 0.6028
Schistosoma mansoni tar DNA-binding protein 0.0379 0.3508 1
Brugia malayi TAR-binding protein 0.0379 0.3508 0.4284
Entamoeba histolytica hypothetical protein 0.0299 0.2739 0.2593
Brugia malayi Probable ClpP-like protease 0.0235 0.2114 0.2583
Loa Loa (eye worm) MH2 domain-containing protein 0.0864 0.8187 1
Echinococcus granulosus tar DNA binding protein 0.0379 0.3508 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0059 0.0419 0.0512
Echinococcus granulosus smad 0.0059 0.0419 0.1195
Loa Loa (eye worm) Smad1 0.0059 0.0419 0.0512
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.008 0.062 0.0758
Brugia malayi MH1 domain containing protein 0.0033 0.0165 0.0202
Echinococcus multilocularis Smad4 0.0059 0.0419 0.1195
Loa Loa (eye worm) MH2 domain-containing protein 0.0026 0.0105 0.0128
Echinococcus multilocularis GPCR, family 2 0.008 0.062 0.1768
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0235 0.2114 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0379 0.3508 0.4284
Brugia malayi RNA binding protein 0.0379 0.3508 0.4284
Echinococcus multilocularis mothers against decapentaplegic 2 0.0026 0.0105 0.0299
Brugia malayi latrophilin 2 splice variant baaae 0.0172 0.1513 0.1848
Schistosoma mansoni Smad4 0.0059 0.0419 0.1195
Brugia malayi Calcitonin receptor-like protein seb-1 0.0252 0.2282 0.2787

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10 uM PUBCHEM_BIOASSAY: SAR analysis of compounds that potentiate TRAIL-induced apoptosis in MDA-MB-435 cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1443, AID1447, AID1624, AID1640] ChEMBL. No reference
IC50 (functional) > 10 uM PUBCHEM_BIOASSAY: SAR analysis of compounds that potentiate TRAIL-induced apoptosis in PPC-1 cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1443, AID1447, AID1640] ChEMBL. No reference
IC50 (functional) > 10 uM PUBCHEM_BIOASSAY: SAR analysis of compounds cytotoxic to MDA-MB-435 cells. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1443, AID1447, AID1624, AID1640] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens 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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