Detailed information for compound 1408277

Basic information

Technical information
  • TDR Targets ID: 1408277
  • Name: N-(phenylmethyl)-3-thiophen-2-yl-1,2,4-oxadia zole-5-carboxamide
  • MW: 285.321 | Formula: C14H11N3O2S
  • H donors: 1 H acceptors: 3 LogP: 2.62 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1onc(n1)c1cccs1)NCc1ccccc1
  • InChi: 1S/C14H11N3O2S/c18-13(15-9-10-5-2-1-3-6-10)14-16-12(17-19-14)11-7-4-8-20-11/h1-8H,9H2,(H,15,18)
  • InChiKey: FYUMSKZYKRZPJU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(phenylmethyl)-3-(2-thienyl)-1,2,4-oxadiazole-5-carboxamide
  • N-(benzyl)-3-(2-thienyl)-1,2,4-oxadiazole-5-carboxamide
  • MLS000683973
  • N-benzyl-3-(2-thienyl)-1,2,4-oxadiazole-5-carboxamide
  • SMR000297909
  • STK311788

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0054 0.0484 0.1352
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 0.0484 0.2923
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0031 0.0174 0.0414
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0198 0.1193
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1657 1
Schistosoma mansoni hypothetical protein 0.0205 0.2448 1
Loa Loa (eye worm) hypothetical protein 0.0033 0.0198 0.1193
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Schistosoma mansoni lamin 0.0033 0.0198 0.0487
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.0054 0.0484 0.0405
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Schistosoma mansoni fkbp-rapamycin associated protein 0.0031 0.0174 0.0385
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0031 0.0174 0.1048
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.0054 0.0484 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0054 0.0484 0.2923
Echinococcus multilocularis serine protein kinase ATM 0.0031 0.0174 0.0092
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Echinococcus multilocularis musashi 0.0033 0.0198 0.0116
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.0198 0.0487
Echinococcus granulosus geminin 0.0205 0.2448 0.2385
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.0174 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.0174 0.3062
Echinococcus granulosus serine protein kinase ATM 0.0031 0.0174 0.0092
Onchocerca volvulus 0.0033 0.0198 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0031 0.0174 0.1048
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.0054 0.0484 0.1352
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.0054 0.0484 0.0405
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.0054 0.0484 0.1352
Trichomonas vaginalis PIKK family atypical protein kinase 0.0034 0.022 0.4087
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Schistosoma mansoni hypothetical protein 0.0205 0.2448 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0034 0.022 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.0174 0.3062
Loa Loa (eye worm) hypothetical protein 0.002 0.0037 0.0221
Toxoplasma gondii target of rapamycin (TOR), putative 0.0054 0.0484 1
Onchocerca volvulus 0.0033 0.0198 0.5
Brugia malayi MH2 domain containing protein 0.0144 0.1657 1
Echinococcus multilocularis lamin 0.0033 0.0198 0.0116
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0054 0.0484 0.2923
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.0054 0.0484 0.0405
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0054 0.0484 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Echinococcus granulosus intermediate filament protein 0.0033 0.0198 0.0116
Trypanosoma cruzi hypothetical protein, conserved 0.0274 0.3349 1
Trypanosoma cruzi target of rapamycin kinase 3 0.0054 0.0484 0.1352
Echinococcus multilocularis lamin dm0 0.0033 0.0198 0.0116
Leishmania major hypothetical protein, conserved 0.0284 0.3486 1
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.0054 0.0484 0.1699
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0198 0.1193
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0031 0.0174 0.0092
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0054 0.0484 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0054 0.0484 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.0174 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.0174 0.3062
Echinococcus granulosus lamin dm0 0.0033 0.0198 0.0116
Echinococcus multilocularis geminin 0.0205 0.2448 0.2385
Loa Loa (eye worm) hypothetical protein 0.0034 0.022 0.1325
Brugia malayi intermediate filament protein 0.0033 0.0198 0.1193
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0034 0.022 0.1478
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0054 0.0484 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0054 0.0484 0.2923
Loa Loa (eye worm) hypothetical protein 0.0024 0.0083 0.0498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0031 0.0174 0.0092
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0031 0.0174 0.0414
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0083 0.1025
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0198 0.1193
Echinococcus granulosus lamin 0.0033 0.0198 0.0116
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Brugia malayi FAT domain containing protein 0.0024 0.0083 0.0498
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.0174 0.3062
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.0174 0.3062
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1657 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0031 0.0174 0.0385
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.0054 0.0484 0.1352
Giardia lamblia GTOR 0.0054 0.0484 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0054 0.0484 1
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0054 0.0484 1
Loa Loa (eye worm) hypothetical protein 0.0031 0.0174 0.1048
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.0054 0.0484 1
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.022 0.4087
Loa Loa (eye worm) hypothetical protein 0.0032 0.019 0.1146
Trichomonas vaginalis PIKK family atypical protein kinase 0.0031 0.0174 0.3062
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.0054 0.0484 0.0405
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.0054 0.0484 0.1699
Schistosoma mansoni lamin 0.0033 0.0198 0.0487

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 50 um PUBCHEM_BIOASSAY: Thrombin 1536 HTS Dose Response Confirmation. (Class of assay: confirmatory) [Related pubchem assays: 1046 (Thrombin 1536 HTS; hits were confirmed in this assay)] ChEMBL. No reference
Potency (functional) 2.3109 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 4.1475 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) = 5.0119 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 25.9185 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 30.1313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 56.2341 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
Potency (functional) 56.2341 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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