Detailed information for compound 1413271

Basic information

Technical information
  • TDR Targets ID: 1413271
  • Name: 2-ethoxy-3-[5-(4-methylphenyl)-1,2,4-oxadiazo l-3-yl]-6-phenylpyridine
  • MW: 357.405 | Formula: C22H19N3O2
  • H donors: 0 H acceptors: 3 LogP: 5.09 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1nc(ccc1c1noc(n1)c1ccc(cc1)C)c1ccccc1
  • InChi: 1S/C22H19N3O2/c1-3-26-22-18(13-14-19(23-22)16-7-5-4-6-8-16)20-24-21(27-25-20)17-11-9-15(2)10-12-17/h4-14H,3H2,1-2H3
  • InChiKey: VPDNEPAFCMANKP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-ethoxy-3-[5-(4-methylphenyl)-1,2,4-oxadiazol-3-yl]-6-phenyl-pyridine
  • NCGC00101728-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans class a beta-lactamase, BlaC 0.0128 0.1041 0.1305
Mycobacterium leprae Probable lipase LipE 0.0174 0.1458 0.2106
Mycobacterium ulcerans multidrug-transport integral membrane protein Mmr 0.0188 0.1582 0.2142
Plasmodium vivax SET domain protein, putative 0.0036 0.02 0.1008
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0198 0.0222
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0036 0.02 0.0559
Echinococcus granulosus beta LACTamase domain containing family member 0.0174 0.1458 0.4068
Trichomonas vaginalis D-aminoacylase, putative 0.0174 0.1458 0.2237
Mycobacterium ulcerans hypothetical protein 0.0174 0.1458 0.1949
Mycobacterium ulcerans penicillin-binding lipoprotein 0.0173 0.1444 0.1928
Brugia malayi beta-lactamase family protein 0.0174 0.1458 0.6663
Mycobacterium leprae conserved hypothetical protein 0.0174 0.1458 0.2106
Leishmania major hypothetical protein, conserved 0.0174 0.1458 1
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0174 0.1458 0.1316
Onchocerca volvulus 0.006 0.0415 0.1293
Mycobacterium leprae Probable penicillin-binding protein PbpA 0.0396 0.3469 0.5379
Mycobacterium leprae PROBABLE BIFUNCTIONAL PENICILLIN-BINDING PROTEIN 1A/1B PONA1 (MUREIN POLYMERASE) (PBP1): PENICILLIN-INSENSITIVE TRANSGLYCOSYLASE 0.0708 0.6309 1
Brugia malayi beta-lactamase 0.0174 0.1458 0.6663
Trichomonas vaginalis conserved hypothetical protein 0.0036 0.0198 0.0222
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0036 0.02 0.0775
Mycobacterium tuberculosis Probable esterase LipL 0.0174 0.1458 0.1316
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0174 0.1458 0.5643
Echinococcus granulosus importin subunit beta 1 0.0028 0.0126 0.0352
Echinococcus granulosus tumor protein p63 0.0408 0.3583 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0105 0.0408
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0036 0.0198 1
Echinococcus multilocularis importin subunit beta 1 0.0028 0.0126 0.0352
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0198 0.0551
Loa Loa (eye worm) hypothetical protein 0.0026 0.011 0.0425
Trichomonas vaginalis D-aminoacylase, putative 0.0174 0.1458 0.2237
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0174 0.1458 0.1316
Schistosoma mansoni hypothetical protein 0.0298 0.2583 1
Echinococcus multilocularis lamin dm0 0.0026 0.011 0.0306
Mycobacterium leprae POSSIBLE PENICILLIN-BINDING LIPOPROTEIN 0.0173 0.1444 0.2083
Wolbachia endosymbiont of Brugia malayi cell division protein FtsI 0.0663 0.59 1
Schistosoma mansoni intermediate filament proteins 0.0026 0.011 0.0425
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0078 0.003
Plasmodium vivax hypothetical protein, conserved 0.0174 0.1458 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.1458 0.5643
Echinococcus granulosus lamin 0.0026 0.011 0.0306
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.02 0.0775
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0198 0.099
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.011 0.0425
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0174 0.1458 0.1316
Mycobacterium leprae PROBABLE CONSERVED LIPOPROTEIN LPQF 0.0062 0.0433 0.0439
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0198 0.0552
Loa Loa (eye worm) hypothetical protein 0.0174 0.1458 0.5643
Brugia malayi Inositol-1 0.0036 0.0198 0.0659
Loa Loa (eye worm) hypothetical protein 0.0174 0.1458 0.5643
Echinococcus multilocularis tumor protein p63 0.0408 0.3583 1
Mycobacterium tuberculosis Conserved protein 0.0174 0.1458 0.1316
Brugia malayi RNA, U transporter 1 0.0079 0.0594 0.255
Trichomonas vaginalis D-aminoacylase, putative 0.0174 0.1458 0.2237
Brugia malayi Importin beta-1 subunit 0.0028 0.0126 0.0319
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0126 0.0479
Mycobacterium tuberculosis Probable penicillin-binding membrane protein PbpB 0.022 0.1878 0.1743
Echinococcus multilocularis snurportin 1 0.0298 0.2583 0.7208
Mycobacterium tuberculosis Conserved protein 0.0174 0.1458 0.1316
Mycobacterium tuberculosis Probable lipase LipD 0.0174 0.1458 0.1316
Echinococcus granulosus geminin 0.0164 0.1364 0.3808
Schistosoma mansoni hypothetical protein 0.0164 0.1364 0.5283
Schistosoma mansoni ran 0.0021 0.0059 0.0229
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0198 0.0992
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1183 0.4582
Plasmodium vivax importin-beta 2, putative 0.0028 0.0126 0.0479
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0198 0.9972
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.02 0.0775
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0035 0.0188 0.0525
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0174 0.1458 0.5643
Mycobacterium ulcerans lipoprotein LpqF 0.0062 0.0433 0.0365
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0023 0.0078 0.003
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0198 0.0992
Mycobacterium ulcerans esterase/lipase LipP 0.0174 0.1458 0.1949
Echinococcus granulosus intermediate filament protein 0.0026 0.011 0.0306
Echinococcus granulosus snurportin 1 0.0298 0.2583 0.7208
Mycobacterium ulcerans bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 0.0433 0.3807 0.5583
Trichomonas vaginalis conserved hypothetical protein 0.0708 0.6309 1
Schistosoma mansoni lamin 0.0026 0.011 0.0425
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0174 0.1458 0.1949
Trypanosoma brucei importin beta-1 subunit, putative 0.0028 0.0126 0.0479
Mycobacterium leprae Probable penicillin-binding membrane protein PbpB 0.022 0.1878 0.2789
Mycobacterium ulcerans beta-lactamase 0.0174 0.1458 0.1949
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0071 0.0521 0.1453
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0036 0.0198 1
Echinococcus multilocularis geminin 0.0164 0.1364 0.3808
Loa Loa (eye worm) beta-lactamase 0.0174 0.1458 0.5643
Toxoplasma gondii HEAT repeat-containing protein 0.0028 0.0126 0.0479
Treponema pallidum penicillin-binding protein (pbp-2) 0.0708 0.6309 1
Trichomonas vaginalis importin beta-1, putative 0.0023 0.0078 0.003
Onchocerca volvulus 0.0174 0.1458 0.5699
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0415 0.1609
Loa Loa (eye worm) hypothetical protein 0.0028 0.0126 0.0489
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0036 0.0198 0.0222
Echinococcus granulosus ubiquitin specific protease 41 0.0036 0.0198 0.0552
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.02 0.1008
Onchocerca volvulus 0.0036 0.02 0.0382
Brugia malayi beta-lactamase family protein 0.0174 0.1458 0.6663
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0198 0.0221
Onchocerca volvulus 0.0174 0.1458 0.5699
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0036 0.0198 0.0661
Mycobacterium ulcerans penicillin-binding protein PbpA 0.0396 0.3469 0.5061
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0198 0.0221
Loa Loa (eye worm) hypothetical protein 0.0174 0.1458 0.5643
Mycobacterium tuberculosis Possible penicillin-binding lipoprotein 0.0173 0.1444 0.1302
Echinococcus multilocularis beta LACTamase domain containing family member 0.0174 0.1458 0.4068
Loa Loa (eye worm) inositol-1 0.0036 0.0198 0.0765
Brugia malayi Pre-SET motif family protein 0.0251 0.2158 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.2158 0.8355
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0036 0.02 0.0775
Loa Loa (eye worm) hypothetical protein 0.0174 0.1458 0.5643
Trypanosoma brucei beta lactamase 0.0062 0.0433 0.2675
Trypanosoma brucei hypothetical protein, conserved 0.0174 0.1458 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0174 0.1458 0.5643
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0021 0.0059 0.0229
Schistosoma mansoni hypothetical protein 0.0164 0.1364 0.5283
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0298 0.2583 1
Trichomonas vaginalis esterase, putative 0.0174 0.1458 0.2237
Loa Loa (eye worm) hypothetical protein 0.006 0.0415 0.1609
Mycobacterium ulcerans bifunctional penicillin-binding protein 1A/1B PonA1 0.0708 0.6309 0.9454
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0036 0.0198 0.0766
Treponema pallidum penicillin-binding protein (pbp-1) 0.0663 0.59 0.0472
Mycobacterium ulcerans lipase LipD 0.0174 0.1458 0.1949
Brugia malayi MH2 domain containing protein 0.0144 0.1183 0.5357
Echinococcus multilocularis ubiquitin specific protease 41 0.0036 0.0198 0.0552
Schistosoma mansoni lamin 0.0026 0.011 0.0425
Mycobacterium tuberculosis Class a beta-lactamase BlaC 0.0128 0.1041 0.0892
Onchocerca volvulus 0.0286 0.2475 1
Mycobacterium ulcerans multidrugs-transport integral membrane protein Mmr-like 0.0747 0.6662 1
Trypanosoma cruzi hypothetical protein, conserved 0.0174 0.1458 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0198 0.0221
Echinococcus multilocularis lamin 0.0026 0.011 0.0306
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0198 0.0552
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0198 0.099
Mycobacterium tuberculosis Probable hydrolase 0.0174 0.1458 0.1316
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0036 0.0198 0.0552
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.011 0.0241
Schistosoma mansoni inositol monophosphatase 0.0036 0.0198 0.0765
Loa Loa (eye worm) hypothetical protein 0.0036 0.02 0.0775
Trypanosoma cruzi hypothetical protein, conserved 0.0174 0.1458 1
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0036 0.0198 0.0992
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.02 0.0559
Schistosoma mansoni importin beta-1 0.0028 0.0126 0.0489
Brugia malayi Pre-SET motif family protein 0.0036 0.02 0.0672
Trichomonas vaginalis penicillin-binding protein, putative 0.0174 0.1458 0.2237
Leishmania major importin beta-1 subunit, putative 0.0023 0.0078 0.0136
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0036 0.0198 0.0992
Echinococcus granulosus lamin dm0 0.0026 0.011 0.0306
Mycobacterium tuberculosis Probable lipase LipE 0.0174 0.1458 0.1316
Mycobacterium tuberculosis Probable penicillin-binding protein PbpA 0.0396 0.3469 0.3361
Mycobacterium tuberculosis Probable bifunctional penicillin-binding protein 1A/1B PonA1 (murein polymerase) (PBP1): penicillin-insensitive transglycosylase 0.0275 0.2374 0.2248
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0036 0.0198 0.0552
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0198 0.0551
Trypanosoma cruzi importin beta-1 subunit, putative 0.0023 0.0078 0.0136
Mycobacterium ulcerans penicillin-binding membrane protein PbpB 0.0661 0.588 0.879
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0198 0.099
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0198 0.099
Schistosoma mansoni ran 0.0021 0.0059 0.0229
Echinococcus multilocularis musashi 0.0026 0.011 0.0306
Brugia malayi intermediate filament protein 0.0026 0.011 0.0241
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1183 0.4582
Echinococcus granulosus nuclear factor of activated T cells 5 0.0071 0.0521 0.1453
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0198 0.099
Toxoplasma gondii ABC1 family protein 0.0174 0.1458 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0198 0.0766
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0036 0.0198 0.0766
Echinococcus granulosus GTP binding nuclear protein Ran 0.0021 0.0059 0.0165
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0021 0.0059 0.0165
Mycobacterium leprae PROBABLE BIFUNCTIONAL MEMBRANE-ASSOCIATED PENICILLIN-BINDING PROTEIN 1A/1B PONA2 (MUREIN POLYMERASE) [INCLUDES: PENICILLIN-INSEN 0.0433 0.3807 0.5929
Plasmodium falciparum importin beta, putative 0.0028 0.0126 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0174 0.1458 0.6663
Onchocerca volvulus 0.0174 0.1458 0.5699
Loa Loa (eye worm) hypothetical protein 0.0174 0.1458 0.5643
Trichomonas vaginalis penicillin-binding protein, putative 0.0174 0.1458 0.2237
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0036 0.02 0.0559
Mycobacterium tuberculosis Probable bifunctional membrane-associated penicillin-binding protein 1A/1B PonA2 (murein polymerase) [includes: penicillin-insen 0.0433 0.3807 0.3704
Loa Loa (eye worm) intermediate filament protein 0.0026 0.011 0.0425
Schistosoma mansoni inositol monophosphatase 0.0036 0.0198 0.0765
Trichomonas vaginalis set domain proteins, putative 0.0286 0.2474 0.3863
Chlamydia trachomatis transglycolase/transpeptidase 0.0663 0.59 1
Mycobacterium tuberculosis Probable conserved lipoprotein LpqF 0.0062 0.0433 0.0274
Entamoeba histolytica hypothetical protein 0.0023 0.0078 0.137
Mycobacterium tuberculosis Conserved protein 0.0174 0.1458 0.1316

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.7079 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 5.0119 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) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Relaxin Receptor RXFP1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 100 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) 100 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) 100 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (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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