Detailed information for compound 1495484

Basic information

Technical information
  • TDR Targets ID: 1495484
  • Name: (3,4-dimethoxyphenyl)-[1-(1,2-oxazol-3-ylmeth yl)piperidin-3-yl]methanone
  • MW: 330.378 | Formula: C18H22N2O4
  • H donors: 0 H acceptors: 2 LogP: 2.02 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)C(=O)C1CCCN(C1)Cc1nocc1
  • InChi: 1S/C18H22N2O4/c1-22-16-6-5-13(10-17(16)23-2)18(21)14-4-3-8-20(11-14)12-15-7-9-24-19-15/h5-7,9-10,14H,3-4,8,11-12H2,1-2H3
  • InChiKey: QTXLHLBLOAEPDR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3,4-dimethoxyphenyl)-[1-(isoxazol-3-ylmethyl)-3-piperidyl]methanone
  • (3,4-dimethoxyphenyl)-[1-(3-isoxazolylmethyl)-3-piperidinyl]methanone
  • (3,4-dimethoxyphenyl)[1-(isoxazol-3-ylmethyl)piperidin-3-yl]methanone
  • MLS000735043
  • SMR000316739

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
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
Onchocerca volvulus Peroxidase homolog 0.0027 0.0137 1
Schistosoma mansoni pyruvate dehydrogenase 0.0312 0.309 0.9411
Loa Loa (eye worm) animal heme peroxidase 0.0027 0.0137 0.0261
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0261
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0062 0.003
Onchocerca volvulus 0.0027 0.0137 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0027 0.0137 0.0261
Brugia malayi Animal haem peroxidase family protein 0.0027 0.0137 0.0261
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0062 0.276
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0261
Loa Loa (eye worm) hypothetical protein 0.0042 0.0294 0.0748
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.033 0.328 0.3245
Echinococcus granulosus flap endonuclease 1 0.0022 0.0088 0.011
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0062 0.0189
Trypanosoma brucei heat shock protein, putative 0.0018 0.0052 0.0159
Brugia malayi hypothetical protein 0.0027 0.0137 0.0261
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.033 0.328 1
Brugia malayi kinase, mitochondrial precursor 0.033 0.328 1
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.0062 0.0189
Brugia malayi Peroxidasin 0.0027 0.0137 0.0261
Trypanosoma cruzi flap endonuclease-1 (FEN-1), putative 0.0022 0.0088 0.011
Trypanosoma brucei Histidine kinase-, DNA gyrase B-, and HSP90-like ATPase, putative 0.0018 0.0052 0.0159
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0261
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0062 0.0189
Onchocerca volvulus Chorion peroxidase homolog 0.0027 0.0137 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0261
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0062 0.003
Wolbachia endosymbiont of Brugia malayi membrane associated signal transduction histidine kinase 0.0018 0.0052 0.5
Brugia malayi Flap endonuclease-1 0.0022 0.0088 0.011
Onchocerca volvulus Peroxidase homolog 0.0027 0.0137 1
Plasmodium falciparum flap endonuclease 1 0.0022 0.0088 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0261
Leishmania major developmentally regulated phosphoprotein-like protein 0.033 0.328 1
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.0115 0.1057 0.3113
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.033 0.328 1
Onchocerca volvulus Peroxidasin homolog 0.0027 0.0137 1
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0062 0.003
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0062 0.003
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0062 0.0189
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0018 0.0052 0.0159
Brugia malayi Calcitonin receptor-like protein seb-1 0.0042 0.0294 0.0748
Trypanosoma brucei Heat shock protein 83, putative 0.0018 0.0052 0.0159
Mycobacterium leprae Probable two component sensor kinase MprB 0.0018 0.0052 0.5
Mycobacterium leprae Probable two-component sensor kinase 0.0018 0.0052 0.5
Trypanosoma brucei heat shock protein 90, putative 0.0018 0.0052 0.0159
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0062 0.0189
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0042 0.0294 0.0748
Trypanosoma brucei developmentally regulated phosphoprotein 0.033 0.328 1
Chlamydia trachomatis DNA gyrase subunit B 0.0018 0.0052 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0062 0.003
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0062 0.003
Echinococcus multilocularis dna polymerase eta 0.0019 0.0062 0.001
Loa Loa (eye worm) hypothetical protein 0.0019 0.0062 0.003
Schistosoma mansoni flap endonuclease-1 0.002 0.0066 0.0043
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0062 0.0189
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0261
Leishmania major DNA polymerase eta, putative 0.0019 0.0062 0.003
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0018 0.0052 0.5
Trypanosoma brucei flap endonuclease-1 (FEN-1), putative 0.0022 0.0088 0.0267
Trypanosoma brucei heat shock protein, putative 0.0018 0.0052 0.0159
Loa Loa (eye worm) animal heme peroxidase 0.0027 0.0137 0.0261
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0062 0.0189
Trypanosoma brucei heat shock protein 90, putative 0.0018 0.0052 0.0159
Giardia lamblia Flap structure-specific endonuclease 0.0022 0.0088 1
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0062 0.276
Brugia malayi Animal haem peroxidase family protein 0.0027 0.0137 0.0261
Echinococcus granulosus peroxidasin 0.0027 0.0137 0.0261
Plasmodium vivax flap endonuclease 1, putative 0.0022 0.0088 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0261
Brugia malayi Animal haem peroxidase family protein 0.0027 0.0137 0.0261
Leishmania major DNA polymerase kappa, putative 0.0019 0.0062 0.003
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0062 1
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.0115 0.1057 0.3223
Loa Loa (eye worm) hypothetical protein 0.033 0.328 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0062 0.0189
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0062 0.001
Loa Loa (eye worm) animal heme peroxidase 0.0027 0.0137 0.0261
Echinococcus granulosus dna polymerase eta 0.0019 0.0062 0.003
Onchocerca volvulus 0.0027 0.0137 1
Entamoeba histolytica Flap nuclease, putative 0.0022 0.0088 1
Trypanosoma brucei unspecified product 0.0019 0.0062 0.0189
Trypanosoma brucei heat shock protein, putative 0.0018 0.0052 0.0159
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0062 0.0189
Brugia malayi Animal haem peroxidase family protein 0.0027 0.0137 0.0261
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.0115 0.1057 0.3113
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0062 0.003
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0062 0.003
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0261
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.0062 0.003
Schistosoma mansoni DNA polymerase eta 0.0019 0.0062 0.003
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0042 0.0294 0.0748
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0062 1
Brugia malayi latrophilin 2 splice variant baaae 0.0029 0.0157 0.0325
Loa Loa (eye worm) flap endonuclease-1 0.0022 0.0088 0.011
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0062 0.276
Treponema pallidum chemotaxis histidine kinase (cheA) 0.0018 0.0052 0.5
Brugia malayi Animal haem peroxidase family protein 0.0027 0.0137 0.0261
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0134 0.1247 1
Trypanosoma brucei heat shock protein, putative 0.0018 0.0052 0.0159
Trypanosoma brucei heat shock protein, putative 0.0018 0.0052 0.0159
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.033 0.328 0.3245
Trypanosoma brucei heat shock protein, putative 0.0018 0.0052 0.0159
Schistosoma mansoni pyruvate dehydrogenase 0.0312 0.309 0.9411
Brugia malayi Blistered cuticle protein 3 0.0027 0.0137 0.0261
Toxoplasma gondii flap structure-specific endonuclease 1, putative 0.0022 0.0088 0.0296
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0261
Echinococcus granulosus dna polymerase kappa 0.0019 0.0062 0.003
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0018 0.0052 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0062 1
Schistosoma mansoni pyruvate dehydrogenase 0.033 0.328 1
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.0115 0.1057 0.8409
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0062 0.0189
Loa Loa (eye worm) animal heme peroxidase 0.0027 0.0137 0.0261
Trypanosoma brucei heat shock protein, putative 0.0018 0.0052 0.0159
Trichomonas vaginalis flap endonuclease-1, putative 0.0022 0.0088 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0261
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0261
Schistosoma mansoni hypothetical protein 0.0029 0.0157 0.0325
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0018 0.0052 0.0159
Chlamydia trachomatis DNA gyrase subunit B 0.0018 0.0052 0.5
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0261
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0062 0.0189
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0062 0.003
Trypanosoma brucei DNA topoisomerase ii 0.0018 0.0052 0.0159
Loa Loa (eye worm) hypothetical protein 0.0029 0.0157 0.0325
Giardia lamblia DINP protein human, muc B family 0.0019 0.0062 0.276
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0261
Onchocerca volvulus Peroxidasin homolog 0.0027 0.0137 1
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0062 0.001
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB 0.0018 0.0052 0.5
Echinococcus multilocularis flap endonuclease 1 0.0022 0.0088 0.0036
Echinococcus multilocularis peroxidasin 0.0027 0.0137 0.0085
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0062 0.0189
Loa Loa (eye worm) hypothetical protein 0.0027 0.0137 0.0261
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0018 0.0052 0.5
Onchocerca volvulus Dual oxidase homolog 0.0027 0.0137 1
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.0018 0.0052 0.5
Schistosoma mansoni peroxidasin 0.0027 0.0137 0.0261
Trypanosoma brucei heat shock protein, putative 0.0018 0.0052 0.0159
Leishmania major flap endonuclease-1 (FEN-1), putative 0.0022 0.0088 0.011
Schistosoma mansoni peroxidasin 0.0027 0.0137 0.0261
Onchocerca volvulus 0.0027 0.0137 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0062 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0062 0.0189
Mycobacterium leprae PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3 0.0018 0.0052 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.0062 0.003
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0062 0.003
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0062 0.0189

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.5119 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) 6.5104 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) 16.5113 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) 25.1189 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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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