Detailed information for compound 1888385

Basic information

Technical information
  • TDR Targets ID: 1888385
  • Name: N-[2-[(2E)-2-[1-(2,4-dimethoxyphenyl)ethylide ne]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-be nzodioxine-2-carboxamide
  • MW: 413.424 | Formula: C21H23N3O6
  • H donors: 2 H acceptors: 2 LogP: 2.16 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1/C(=N/NC(=O)CNC(=O)C1COc2c(O1)cccc2)/C
  • InChi: 1S/C21H23N3O6/c1-13(15-9-8-14(27-2)10-18(15)28-3)23-24-20(25)11-22-21(26)19-12-29-16-6-4-5-7-17(16)30-19/h4-10,19H,11-12H2,1-3H3,(H,22,26)(H,24,25)/b23-13+
  • InChiKey: FBKZWAXAPYTRPE-YDZHTSKRSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
  • N-[2-[(N'E)-N'-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazino]-2-oxo-ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
  • N-[2-[N'-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazino]-2-oxo-ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
  • N-[2-[(N'E)-N'-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
  • N-[2-[N'-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazino]-2-oxoethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
  • N-[2-[(N'E)-N'-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazino]-2-keto-ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
  • N-[2-[N'-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazino]-2-keto-ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
  • N-[2-[(2E)-2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
  • N-[2-[2-[1-(2,4-dimethoxyphenyl)ethylidene]hydrazinyl]-2-oxo-ethyl]-2,3-dihydro-1,4-benzodioxine-2-carboxamide
  • STOCK1S-88264
  • 2,3-Dihydro-benzo[1,4]dioxine-2-carboxylic acid [1-(2,4-dimethoxy-phenyl)-eth-(E)-ylidene-hydrazinocarbonylmethyl]-amide
  • MLS000779771
  • SMR000419954

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens ATM serine/threonine kinase Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans identical to the C terminus of CaP19.5580 potential phosphatidylinositol kinase Get druggable targets OG5_128955 All targets in OG5_128955
Neospora caninum phosphatidylinositol 3- and 4-kinase domain- containing protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania infantum phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus multilocularis serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania mexicana phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum ko:K04728 ataxia telangectasia mutated family protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Echinococcus granulosus serine protein kinase ATM Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei gambiense phosphatidylinositol kinase domain protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Entamoeba histolytica hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trichomonas vaginalis PIKK family atypical protein kinase Get druggable targets OG5_128955 All targets in OG5_128955
Toxoplasma gondii FATC domain-containing protein Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania major phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma mansoni ataxia telangiectasia mutated (atm) Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania donovani phosphatidylinositol 3-kinase-like protein Get druggable targets OG5_128955 All targets in OG5_128955
Candida albicans similar to putative phosphatidylinositol kinase involved in telomere length regulation Get druggable targets OG5_128955 All targets in OG5_128955
Leishmania braziliensis phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Trypanosoma brucei phosphatidylinositol kinase related protein, putative Get druggable targets OG5_128955 All targets in OG5_128955
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128955 All targets in OG5_128955
Schistosoma japonicum IPR000971,Globin;IPR012292,Globin-related;IPR009050,Globin-like,domain-containing Get druggable targets OG5_128955 All targets in OG5_128955
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.003 0.5475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.0022 0.273 0.4987
Schistosoma mansoni transcription factor LCR-F1 0.0043 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.003 0.5475 0.3776
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0022 0.2745 0.0052
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Echinococcus multilocularis serine protein kinase ATM 0.003 0.5475 0.3776
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 1 1
Leishmania major phosphatidylinositol kinase related protein, putative 0.0022 0.2745 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.273 0.6723
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Entamoeba histolytica hypothetical protein 0.0043 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.003 0.5475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Entamoeba histolytica hypothetical protein 0.0043 1 1
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.0022 0.273 0.4987
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.003 0.5475 0.3776
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Toxoplasma gondii FATC domain-containing protein 0.003 0.5475 1
Echinococcus granulosus serine protein kinase ATM 0.003 0.5475 0.3776
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0022 0.273 0.4987
Giardia lamblia GTOR 0.0022 0.273 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Entamoeba histolytica hypothetical protein 0.0043 1 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.003 0.5475 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0026 0.4061 0.4849
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Schistosoma mansoni hypothetical protein 0.0043 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Entamoeba histolytica hypothetical protein 0.0043 1 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.4061 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Entamoeba histolytica hypothetical protein 0.003 0.5475 0.3776
Toxoplasma gondii target of rapamycin (TOR), putative 0.0022 0.273 0.4987
Loa Loa (eye worm) phosphatidylinositol 3 0.0022 0.273 0.6723
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0022 0.273 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0022 0.273 0.4987
Trichomonas vaginalis PIKK family atypical protein kinase 0.0022 0.273 0.4987

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5221 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 (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.8048 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (binding) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) 112.2018 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.