Detailed information for compound 1269601

Basic information

Technical information
  • TDR Targets ID: 1269601
  • Name: 2-[[5-[[(4-ethoxyphenyl)amino]methyl]-4-(4-me thoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-( 5-methyl-1,2-oxazol-3-yl)acetamide
  • MW: 494.566 | Formula: C24H26N6O4S
  • H donors: 2 H acceptors: 4 LogP: 3.84 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)NCc1nnc(n1c1ccc(cc1)OC)SCC(=O)Nc1noc(c1)C
  • InChi: 1S/C24H26N6O4S/c1-4-33-20-9-5-17(6-10-20)25-14-22-27-28-24(30(22)18-7-11-19(32-3)12-8-18)35-15-23(31)26-21-13-16(2)34-29-21/h5-13,25H,4,14-15H2,1-3H3,(H,26,29,31)
  • InChiKey: PJGSTIIZXBZYEU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[5-[[(4-ethoxyphenyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methylisoxazol-3-yl)acetamide
  • 2-[[5-[[(4-ethoxyphenyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]thio]-N-(5-methyl-3-isoxazolyl)acetamide
  • 2-[[5-[[(4-ethoxyphenyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]thio]-N-(5-methylisoxazol-3-yl)acetamide
  • 2-[[5-[[(4-ethoxyphenyl)amino]methyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-methyl-1,2-oxazol-3-yl)ethanamide
  • SMR000002385
  • 2-[5-[(4-Ethoxy-phenylamino)-methyl]-4-(4-methoxy-phenyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-(5-methyl-isoxazol-3-yl)-acetamide
  • MLS000031699

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0536 0.1003 0.6526
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.2635 1 1
Loa Loa (eye worm) hypothetical protein 0.0344 0.0178 0.1222
Loa Loa (eye worm) hypothetical protein 0.0337 0.0148 0.1017
Trichomonas vaginalis PIKK family atypical protein kinase 0.0447 0.0621 0.4258
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0447 0.0621 0.198
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0536 0.1003 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.1034 0.3134 1
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0536 0.1003 0.1003
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0447 0.0621 0.198
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.1034 0.3134 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0642 0.1457 1
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0536 0.1003 1
Entamoeba histolytica hypothetical protein 0.0447 0.0621 0.6189
Giardia lamblia GTOR 0.0536 0.1003 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0536 0.1003 0.3199
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0536 0.1003 0.3199
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0447 0.0621 0.198
Toxoplasma gondii FATC domain-containing protein 0.0447 0.0621 0.5528
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0536 0.1003 0.3199
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0536 0.1003 0.6526
Leishmania major hypothetical protein, conserved 0.1001 0.2994 1
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0536 0.1003 0.3199
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.1034 0.3134 1
Trypanosoma cruzi hypothetical protein, conserved 0.0898 0.2551 0.8139
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0409 0.0455 0.4536
Trichomonas vaginalis conserved hypothetical protein 0.0337 0.0148 0.1017
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0536 0.1003 0.6526
Loa Loa (eye worm) phosphatidylinositol 3 0.0642 0.1457 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0642 0.1457 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0337 0.0148 0.1017
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.1034 0.3134 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Toxoplasma gondii target of rapamycin (TOR), putative 0.0536 0.1003 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Echinococcus multilocularis serine protein kinase ATM 0.0447 0.0621 0.0621
Trypanosoma cruzi target of rapamycin kinase 3 0.0536 0.1003 0.3199
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0536 0.1003 0.6526
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0447 0.0621 0.3608
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0344 0.0178 0.0568
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0536 0.1003 0.1003
Loa Loa (eye worm) phosphatidylinositol 3 0.0536 0.1003 0.6879
Echinococcus granulosus serine protein kinase ATM 0.0447 0.0621 0.0621
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.1034 0.3134 0.3134
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.1034 0.3134 0.3134
Trichomonas vaginalis PIKK family atypical protein kinase 0.0409 0.0455 0.3121
Trichomonas vaginalis PIKK family atypical protein kinase 0.0536 0.1003 0.6879
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0642 0.1457 0.2284

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) > 195 um PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Inhibitors of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays: 2118 (Project Summary), 2098 (Primary HTS)] ChEMBL. No reference
IC50 (functional) 30.08 uM PUBCHEM_BIOASSAY: Identification of SV40 T antigen inhibitors: A route to novel anti-viral reagents. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1909, AID2102, AID2501, AID2615, AID2775, AID449729, AID485276, AID485288] 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) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 16.3601 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 18.3564 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.081 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] 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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