Detailed information for compound 1122920

Basic information

Technical information
  • TDR Targets ID: 1122920
  • Name: 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5- yl]-2-nitro-N-(oxolan-2-ylmethyl)aniline
  • MW: 426.423 | Formula: C21H22N4O6
  • H donors: 1 H acceptors: 4 LogP: 4.18 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)c1noc(n1)c1ccc(c(c1)[N+](=O)[O-])NCC1CCCO1
  • InChi: 1S/C21H22N4O6/c1-28-18-8-6-13(11-19(18)29-2)20-23-21(31-24-20)14-5-7-16(17(10-14)25(26)27)22-12-15-4-3-9-30-15/h5-8,10-11,15,22H,3-4,9,12H2,1-2H3
  • InChiKey: MEERSYTWOOLIJL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-(tetrahydrofuran-2-ylmethyl)aniline
  • 4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-N-(2-tetrahydrofuranylmethyl)aniline
  • [4-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-nitro-phenyl]-(tetrahydrofurfuryl)amine
  • D349-2756
  • NCGC00119346-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TAR DNA binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus granulosus tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma japonicum TAR DNA-binding protein 43, putative Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA recognition motif domain containing protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Schistosoma mansoni tar DNA-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi RNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Brugia malayi TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Loa Loa (eye worm) TAR-binding protein Get druggable targets OG5_132461 All targets in OG5_132461
Echinococcus multilocularis tar DNA binding protein Get druggable targets OG5_132461 All targets in OG5_132461
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
Loa Loa (eye worm) hypothetical protein 0.0098 0.1504 0.294
Echinococcus granulosus mitogen activated protein kinase 3 0.0037 0.0307 0.0954
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.5846 1
Brugia malayi hypothetical protein 0.008 0.1159 0.2265
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0037 0.0307 0.373
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0283 0.5117 1
Brugia malayi latrophilin 2 splice variant baaae 0.0037 0.0316 0.0617
Brugia malayi Calcitonin receptor-like protein seb-1 0.0055 0.0653 0.1277
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1082 0.3367
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.5117 0.8685
Trichomonas vaginalis glucosylceramidase, putative 0.0195 0.341 0.5603
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0043 0.0418 0.0851
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0071 0.0971 0.3022
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1082 0.3367
Onchocerca volvulus Huntingtin homolog 0.008 0.1159 0.3605
Onchocerca volvulus 0.0071 0.0971 0.3022
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.1615 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0071 0.0971 0.3022
Schistosoma mansoni hypothetical protein 0.0153 0.2577 0.8016
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.1615 0.2362
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.5117 0.8685
Mycobacterium ulcerans methionyl-tRNA synthetase 0.006 0.0763 0.2791
Brugia malayi hypothetical protein 0.0024 0.0048 0.0093
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.006 0.0763 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0971 0.0971
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.5846 1
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.5117 0.8685
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.006 0.0763 0.3489
Trichomonas vaginalis glucosylceramidase, putative 0.0195 0.341 0.5603
Treponema pallidum fructose-bisphosphate aldolase 0.032 0.5846 1
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.3215 0.5251
Brugia malayi MAP kinase sur-1 0.0037 0.0307 0.06
Echinococcus granulosus methionine tRNA synthetase 0.006 0.0763 0.2374
Trypanosoma cruzi polo-like protein kinase, putative 0.0104 0.1615 1
Plasmodium vivax methionine--tRNA ligase, putative 0.006 0.0763 1
Brugia malayi serine/threonine-protein kinase plk-2 0.0104 0.1615 0.3157
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0104 0.1615 1
Schistosoma mansoni kinase 0.0053 0.062 0.193
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.1615 0.2362
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0971 0.3022
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.0037 0.0314 0.0613
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.3215 0.5251
Brugia malayi methionyl-tRNA synthetase 0.006 0.0763 0.1492
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0023 0.0035 0.0035
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.5117 0.8685
Echinococcus granulosus Endonuclease G 0.0043 0.0418 0.1301
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.1615 0.2362
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0055 0.0653 0.1277
Chlamydia trachomatis methionine--tRNA ligase 0.0023 0.0035 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0037 0.0307 0.06
Echinococcus multilocularis muscleblind protein 0.0098 0.1504 0.1504
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1082 0.3367
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0104 0.1615 0.5024
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.5846 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0971 0.0971
Brugia malayi endonuclease G, mitochondrial precursor 0.0043 0.0418 0.0817
Chlamydia trachomatis leucine--tRNA ligase 0.0023 0.0035 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0753 0.1473
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.032 0.5846 1
Brugia malayi protein ZK524.3 0.0023 0.0035 0.0069
Leishmania major endonuclease G, putative 0.0043 0.0418 0.2424
Brugia malayi photoreceptor-specific nuclear receptor 0.028 0.5056 0.9881
Echinococcus granulosus mitogen activated protein kinase 0.0037 0.0307 0.0954
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0156 0.2644 1
Schistosoma mansoni hypothetical protein 0.0024 0.0048 0.0148
Brugia malayi Muscleblind-like protein 0.0098 0.1504 0.294
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.3215 0.5251
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.5846 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0156 0.2644 1
Brugia malayi MH2 domain containing protein 0.0119 0.1923 0.3758
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0283 0.5117 1
Onchocerca volvulus 0.0071 0.0971 0.3022
Echinococcus multilocularis leucyl tRNA synthetase 0.0023 0.0035 0.0035
Entamoeba histolytica hypothetical protein 0.0024 0.0048 0.0022
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0104 0.1615 0.1615
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.006 0.0753 0.0753
Brugia malayi TAR-binding protein 0.0076 0.1082 0.2115
Schistosoma mansoni methionine-tRNA synthetase 0.006 0.0763 0.2374
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.1923 0.3758
Loa Loa (eye worm) hypothetical protein 0.0037 0.0316 0.0617
Trypanosoma brucei endonuclease G, putative 0.0043 0.0418 0.0851
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0043 0.0418 0.2424
Schistosoma mansoni hypothetical protein 0.0185 0.3215 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.5846 1
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.1615 0.2362
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0037 0.0307 0.1719
Trichomonas vaginalis CAMK family protein kinase 0.0052 0.0594 0.0518
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.1615 0.2362
Loa Loa (eye worm) hypothetical protein 0.0098 0.1504 0.294
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0071 0.0971 0.3022
Brugia malayi Thrombospondin type 1 domain containing protein 0.0153 0.2577 0.5036
Schistosoma mansoni serine/threonine protein kinase 0.0104 0.1615 0.5024
Schistosoma mansoni leucyl-tRNA synthetase 0.0023 0.0035 0.0109
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0023 0.0035 0.0109
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.5117 0.8685
Schistosoma mansoni methionine-tRNA synthetase 0.0023 0.0035 0.0109
Entamoeba histolytica hypothetical protein 0.0024 0.0048 0.0022
Giardia lamblia Fructose-bisphosphate aldolase 0.032 0.5846 1
Schistosoma mansoni serine/threonine protein kinase 0.0037 0.0307 0.0954
Onchocerca volvulus Serine\/threonine kinase homolog 0.0104 0.1615 0.5024
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0971 0.0971
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0971 0.3022
Echinococcus granulosus tar DNA binding protein 0.0076 0.1082 0.3367
Toxoplasma gondii methionyl-tRNA synthetase 0.006 0.0763 1
Entamoeba histolytica hypothetical protein 0.0024 0.0048 0.0022
Schistosoma mansoni hypothetical protein 0.0185 0.3215 1
Onchocerca volvulus 0.0037 0.0314 0.0976
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0071 0.0971 0.1898
Onchocerca volvulus 0.0153 0.2577 0.8016
Loa Loa (eye worm) methionyl-tRNA synthetase 0.006 0.0763 0.1492
Entamoeba histolytica serine/threonine protein kinase, putative 0.0104 0.1615 0.2719
Loa Loa (eye worm) hypothetical protein 0.0071 0.0971 0.1898
Schistosoma mansoni transcription factor LCR-F1 0.0024 0.0048 0.0148
Schistosoma mansoni endonuclease related 0.0043 0.0418 0.1301
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.1615 0.2362
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0971 0.3022
Onchocerca volvulus Glucosylceramidase homolog 0.0185 0.3215 1
Echinococcus multilocularis Endonuclease G 0.0043 0.0418 0.0418
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0971 0.3022
Trypanosoma cruzi endonuclease G, putative 0.0043 0.0418 0.0851
Loa Loa (eye worm) hypothetical protein 0.028 0.5056 0.9881
Giardia lamblia Kinase, CMGC MAPK 0.0037 0.0307 0.0467
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.5846 1
Trypanosoma brucei endonuclease G, putative 0.0043 0.0418 0.0851
Giardia lamblia Methionyl-tRNA synthetase 0.006 0.0763 0.1253
Onchocerca volvulus Huntingtin homolog 0.008 0.1159 0.3605
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0043 0.0418 0.0851
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.1923 0.3758
Loa Loa (eye worm) hypothetical protein 0.0023 0.0035 0.0069
Echinococcus multilocularis mitogen activated protein kinase 3 0.0037 0.0307 0.0307
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.006 0.0753 0.2344
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.3215 0.5251
Plasmodium falciparum methionine--tRNA ligase 0.006 0.0763 1
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.3215 0.5251
Entamoeba histolytica hypothetical protein 0.0024 0.0048 0.0022
Schistosoma mansoni hypothetical protein 0.0037 0.0316 0.0982
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0153 0.2577 0.5036
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0055 0.0653 0.1277
Echinococcus multilocularis muscleblind protein 1 0.0098 0.1504 0.1504
Echinococcus granulosus muscleblind protein 0.0098 0.1504 0.4679
Trichomonas vaginalis glucosylceramidase, putative 0.0283 0.5117 0.8685
Loa Loa (eye worm) RNA binding protein 0.0076 0.1082 0.2115
Echinococcus multilocularis methionine tRNA synthetase 0.006 0.0763 0.0763
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0971 0.0971
Trypanosoma brucei polo-like protein kinase 0.0104 0.1615 1
Echinococcus multilocularis tar DNA binding protein 0.0076 0.1082 0.1082
Loa Loa (eye worm) hypothetical protein 0.0055 0.0653 0.1277
Leishmania major methionyl-tRNA synthetase, putative 0.006 0.0763 0.4608
Trichomonas vaginalis CAMK family protein kinase 0.0104 0.1615 0.2362
Giardia lamblia Kinase, PLK 0.0104 0.1615 0.2719
Brugia malayi RNA binding protein 0.0076 0.1082 0.2115
Loa Loa (eye worm) hypothetical protein 0.008 0.1159 0.2265
Loa Loa (eye worm) hypothetical protein 0.0071 0.0971 0.1898
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0037 0.0307 0.1719
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0024 0.0048 0.0048
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0971 0.3022
Echinococcus multilocularis ectonucleotide 0.006 0.0753 0.0753
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.006 0.0763 0.0824
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0104 0.1615 0.3157
Brugia malayi RNA recognition motif domain containing protein 0.0076 0.1082 0.2115
Trichomonas vaginalis CAMK family protein kinase 0.0052 0.0594 0.0518
Echinococcus multilocularis geminin 0.0185 0.3215 0.3215
Loa Loa (eye worm) hypothetical protein 0.0071 0.0971 0.1898
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0971 0.0971
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.006 0.0763 0.3489
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1082 0.3367
Echinococcus multilocularis mitogen activated protein kinase 0.0037 0.0307 0.0307
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0071 0.0971 0.3022
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.5846 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.032 0.5846 1
Loa Loa (eye worm) hypothetical protein 0.008 0.1159 0.2265
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.3215 0.5251
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0156 0.2644 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0035 0.0069
Loa Loa (eye worm) TAR-binding protein 0.0076 0.1082 0.2115
Trichomonas vaginalis glucosylceramidase, putative 0.0185 0.3215 0.5251
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.032 0.5846 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0071 0.0971 0.0971
Trypanosoma cruzi endonuclease G, putative 0.0043 0.0418 0.0851
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0076 0.1082 0.2115
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0043 0.0418 0.526
Echinococcus granulosus ectonucleotide 0.006 0.0753 0.2344
Schistosoma mansoni tar DNA-binding protein 0.0076 0.1082 0.3367
Echinococcus granulosus geminin 0.0185 0.3215 1
Brugia malayi methionyl-tRNA synthetase 0.0023 0.0035 0.0069
Trypanosoma brucei endonuclease G, putative 0.0043 0.0418 0.0851
Loa Loa (eye worm) hypothetical protein 0.0023 0.0035 0.0069
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0024 0.0048 0.0148

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 6.3096 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 (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
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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