Detailed information for compound 1402835

Basic information

Technical information
  • TDR Targets ID: 1402835
  • Name: 4-[5-(3,5-dinitrophenyl)-1,2,4-oxadiazol-3-yl ]pyridine
  • MW: 313.225 | Formula: C13H7N5O5
  • H donors: 0 H acceptors: 7 LogP: 2.05 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1cc(cc(c1)[N+](=O)[O-])c1onc(n1)c1ccncc1
  • InChi: 1S/C13H7N5O5/c19-17(20)10-5-9(6-11(7-10)18(21)22)13-15-12(16-23-13)8-1-3-14-4-2-8/h1-7H
  • InChiKey: GJORNZAMFLOHMQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[5-(3,5-Dinitro-phenyl)-[1,2,4]oxadiazol-3-yl]-pyridine
  • MLS000588444
  • SMR000219908
  • A3619/0153442
  • ZINC04694806

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens aryl hydrocarbon receptor Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis aryl hydrocarbon receptor Get druggable targets OG5_133500 All targets in OG5_133500
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133500 All targets in OG5_133500
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni aryl hydrocarbon receptor Get druggable targets OG5_133500 All targets in OG5_133500
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133500 All targets in OG5_133500
Schistosoma japonicum ko:K09093 aryl hydrocarbon receptor, putative Get druggable targets OG5_133500 All targets in OG5_133500
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133500 All targets in OG5_133500
Schistosoma japonicum IPR001189,Manganese and iron superoxide dismutase,domain-containing Get druggable targets OG5_133500 All targets in OG5_133500
Brugia malayi aryl hydrocarbon receptor AHR-1 Get druggable targets OG5_133500 All targets in OG5_133500
Echinococcus granulosus aryl hydrocarbon receptor Get druggable targets OG5_133500 All targets in OG5_133500
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Onchocerca volvulus Get druggable targets OG5_133500 All targets in OG5_133500
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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 %
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
Echinococcus granulosus single minded 2 0.0054 0.1799 0.1873
Onchocerca volvulus 0.0116 0.4971 0.5895
Loa Loa (eye worm) hypothetical protein 0.009 0.365 0.4383
Brugia malayi MH2 domain containing protein 0.0144 0.6443 0.7355
Loa Loa (eye worm) hypothetical protein 0.0116 0.4971 0.5974
Schistosoma mansoni single-minded 0.0073 0.2786 0.1769
Onchocerca volvulus Putative endochitinase 0.0073 0.2757 0.1738
Loa Loa (eye worm) chitinase I 0.0073 0.2757 0.3309
Loa Loa (eye worm) hypothetical protein 0.0139 0.617 0.7417
Loa Loa (eye worm) hypothetical protein 0.014 0.6203 0.7457
Echinococcus granulosus dual specificity 0.0091 0.3674 0.3834
Plasmodium vivax hypothetical protein, conserved 0.0116 0.4971 0.5
Loa Loa (eye worm) microfilarial chitinase 0.0071 0.2657 0.3188
Entamoeba histolytica protein kinase, putative 0.0091 0.3674 1
Loa Loa (eye worm) hypothetical protein 0.018 0.8316 1
Onchocerca volvulus Putative endochitinase 0.0082 0.3212 0.2591
Onchocerca volvulus Putative endochitinase 0.0082 0.3212 0.2591
Brugia malayi Muscleblind-like protein 0.018 0.8316 1
Schistosoma mansoni hypothetical protein 0.0205 0.9569 0.9509
Toxoplasma gondii hypothetical protein 0.0116 0.4971 0.5
Echinococcus multilocularis geminin 0.0205 0.9569 1
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0091 0.3674 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1235 0.1283
Onchocerca volvulus Putative endochitinase 0.0082 0.3212 0.2591
Schistosoma mansoni hypothetical protein 0.0205 0.9569 0.9509
Echinococcus granulosus muscleblind protein 0.018 0.8316 0.8689
Echinococcus multilocularis aryl hydrocarbon receptor 0.0159 0.719 0.7511
Onchocerca volvulus Putative endochitinase 0.0073 0.2757 0.1738
Brugia malayi Protein kinase domain containing protein 0.0091 0.3674 0.3444
Loa Loa (eye worm) cuticular endochitinase 0.0073 0.2757 0.3309
Loa Loa (eye worm) hypothetical protein 0.0158 0.7157 0.8605
Leishmania major chitinase 0.0073 0.2757 0.7505
Trypanosoma cruzi CMGC/DYRK protein kinase, putative 0.0091 0.3674 1
Echinococcus multilocularis muscleblind protein 0.018 0.8316 0.8689
Entamoeba histolytica protein kinase, putative 0.0091 0.3674 1
Echinococcus multilocularis Hepatocellular carcinoma associated antigen 59 0.0116 0.4971 0.5191
Leishmania major serine/threonine-protein kinase, putative,protein kinase, putative 0.0091 0.3674 1
Echinococcus granulosus aryl hydrocarbon receptor 0.0159 0.719 0.7511
Entamoeba histolytica chitinase, putative 0.0073 0.2757 0.6241
Entamoeba histolytica protein kinase domain containing protein 0.0091 0.3674 1
Mycobacterium ulcerans chitinase/cellulase 0.0062 0.2202 1
Mycobacterium tuberculosis Possible chitinase 0.0062 0.2202 0.5
Loa Loa (eye worm) hypothetical protein 0.009 0.365 0.4383
Brugia malayi Hepatocellular carcinoma-associated antigen 59 family protein 0.0116 0.4971 0.5276
Brugia malayi endochitinase 0.0082 0.3212 0.2791
Echinococcus multilocularis muscleblind protein 1 0.018 0.8316 0.8689
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.6443 0.7746
Brugia malayi PAS domain containing protein 0.0073 0.2786 0.219
Mycobacterium ulcerans chitinase/cellulase 0.0062 0.2202 1
Brugia malayi aryl hydrocarbon receptor AHR-1 0.0139 0.617 0.697
Schistosoma mansoni serine/threonine protein kinase 0.0091 0.3674 0.2782
Schistosoma mansoni hypothetical protein 0.0116 0.4971 0.4263
Echinococcus multilocularis transfer RNA-Lys 0.0054 0.1799 0.1873
Trypanosoma brucei CMGC/DYRK protein kinase, putative 0.0091 0.3674 0.5
Loa Loa (eye worm) hypothetical protein 0.018 0.8316 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.6443 0.7746
Plasmodium falciparum conserved protein, unknown function 0.0116 0.4971 0.5
Brugia malayi endochitinase 0.0073 0.2757 0.2149
Brugia malayi bHLH-PAS transcription factor 0.0054 0.1799 0.0796
Onchocerca volvulus 0.0158 0.7157 1
Loa Loa (eye worm) hypothetical protein 0.0116 0.4971 0.5974
Loa Loa (eye worm) hypothetical protein 0.0062 0.2202 0.2641
Echinococcus multilocularis dual specificity 0.0091 0.3674 0.3834
Echinococcus granulosus geminin 0.0205 0.9569 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1235 0.1283
Entamoeba histolytica hypothetical protein 0.0091 0.3674 1
Echinococcus granulosus Hepatocellular carcinoma associated antigen 59 0.0116 0.4971 0.5191
Onchocerca volvulus 0.0116 0.4971 0.5895
Brugia malayi Endochitinase 0.0082 0.3212 0.2791
Loa Loa (eye worm) CMGC/DYRK/DYRK1 protein kinase 0.0091 0.3674 0.4412

Activities

Activity type Activity value Assay description Source Reference
EC50 (ADMET) = 2.674 um PUBCHEM_BIOASSAY: Luminescence-based cell-based high throughput dose response assay for activators of the Aryl Hydrocarbon Receptor (AHR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))] ChEMBL. No reference
EC50 (ADMET) = 110.375 um PUBCHEM_BIOASSAY: Luminescence-based counterscreen for activators of the Aryl Hydrocarbon Receptor (AHR): cell-based high throughput dose response screening assay for activators of the Pregnane X Receptor (PXR). (Class of assay: confirmatory) [Related pubchem assays: 2796 (Primary screen (AHR activators in singlicate)), 2845 (Confirmation screen (AHR activators in triplicate)), 434939 (Counterscreen (PXR activators in triplicate)), 2804 (Summary (AHR activators))] ChEMBL. No reference
Potency (functional) 0.5012 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (binding) 1.4125 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8526 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) 3.1623 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) 8.1995 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) 12.9953 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) 18.526 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 (binding) = 39.8107 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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