Detailed information for compound 1856969

Basic information

Technical information
  • TDR Targets ID: 1856969
  • Name: 4-[(2E)-2-[[4-methoxy-6-[2-(methyl-propanoyla mino)ethyl]-1,3-benzodioxol-5-yl]methylidene] hydrazinyl]benzoic acid
  • MW: 427.45 | Formula: C22H25N3O6
  • H donors: 2 H acceptors: 3 LogP: 3.08 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)N(CCc1cc2OCOc2c(c1/C=N/Nc1ccc(cc1)C(=O)O)OC)C
  • InChi: 1S/C22H25N3O6/c1-4-19(26)25(2)10-9-15-11-18-21(31-13-30-18)20(29-3)17(15)12-23-24-16-7-5-14(6-8-16)22(27)28/h5-8,11-12,24H,4,9-10,13H2,1-3H3,(H,27,28)/b23-12+
  • InChiKey: QCPFFYRINUYKMS-FSJBWODESA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[2-[[4-methoxy-6-[2-(methyl-propanoylamino)ethyl]-1,3-benzodioxol-5-yl]methylidene]hydrazinyl]benzoic acid
  • 4-[(N'E)-N'-[[4-methoxy-6-[2-(methyl-propanoyl-amino)ethyl]-1,3-benzodioxol-5-yl]methylene]hydrazino]benzoic acid
  • 4-[N'-[[4-methoxy-6-[2-(methyl-propanoyl-amino)ethyl]-1,3-benzodioxol-5-yl]methylene]hydrazino]benzoic acid
  • 4-[(N'E)-N'-[[4-methoxy-6-[2-(methyl-(1-oxopropyl)amino)ethyl]-1,3-benzodioxol-5-yl]methylene]hydrazino]benzoic acid
  • 4-[N'-[[4-methoxy-6-[2-(methyl-(1-oxopropyl)amino)ethyl]-1,3-benzodioxol-5-yl]methylene]hydrazino]benzoic acid
  • 4-[N'-[[4-methoxy-6-[2-(methyl-propionyl-amino)ethyl]-1,3-benzodioxol-5-yl]methylene]hydrazino]benzoic acid
  • 4-[(N'E)-N'-[[4-methoxy-6-[2-(methyl-propionyl-amino)ethyl]-1,3-benzodioxol-5-yl]methylene]hydrazino]benzoic acid
  • 4-[2-[[4-methoxy-6-[2-(methyl-propanoyl-amino)ethyl]-1,3-benzodioxol-5-yl]methylidene]hydrazinyl]benzoic acid
  • 4-[(2E)-2-[[4-methoxy-6-[2-(methyl-propanoyl-amino)ethyl]-1,3-benzodioxol-5-yl]methylidene]hydrazinyl]benzoic acid
  • 4-{N'-[1-{4-Methoxy-6-[2-(methyl-propionyl-amino)-ethyl]-benzo[1,3]dioxol-5-yl}-meth-(E)-ylidene]-hydraz ino}-benzoic acid
  • MLS000779269
  • SMR000415962

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens growth factor, augmenter of liver regeneration Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Loa Loa (eye worm) hepatopoietin HPO2 Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania major hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma brucei gambiense hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Toxoplasma gondii Erv1 / Alr family protein Get druggable targets OG5_127535 All targets in OG5_127535
Candida albicans hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium berghei FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania braziliensis hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Babesia bovis human hepatopoietin-like protein, putative Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma congolense ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium yoelii hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Candida albicans similar to S. cerevisiae ERV2 (YPR037C) endoplasmic reticulum flavin-linked sulfhydryl oxidase Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania mexicana hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Candida albicans similar to S. cerevisiae ERV2 (YPR037C) endoplasmic reticulum flavin-linked sulfhydryl oxidase Get druggable targets OG5_127535 All targets in OG5_127535
Neospora caninum hypothetical protein Get druggable targets OG5_127535 All targets in OG5_127535
Schistosoma japonicum FAD-linked sulfhydryl oxidase ALR, putative Get druggable targets OG5_127535 All targets in OG5_127535
Toxoplasma gondii Erv1 / Alr family protein Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania infantum hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 Get druggable targets OG5_127535 All targets in OG5_127535
Theileria parva hypothetical protein, conserved Get druggable targets OG5_127535 All targets in OG5_127535
Brugia malayi Augmenter of liver regeneration Get druggable targets OG5_127535 All targets in OG5_127535
Leishmania donovani ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
Trypanosoma congolense ERV/ALR sulfhydryl oxidase domain-containing protein Get druggable targets OG5_127535 All targets in OG5_127535
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 %
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 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Onchocerca volvulus Bile acid receptor homolog 0.0012 0.0631 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0631 0.0631
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0631 0.0631
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0631 0.0631
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0 0.5
Trypanosoma cruzi ERV/ALR sulfhydryl oxidase domain-containing protein 0.0041 1 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0631 0.0631
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0631 0.0631
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0631 0.0631
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0631 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0631 0.0631
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0631 0.0631
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0.0631 0.5
Plasmodium falciparum FAD-linked sulfhydryl oxidase ERV1, putative 0.0041 1 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0041 1 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0631 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0631 1
Schistosoma mansoni coup transcription factor 0.0012 0.0631 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0631 0.0631
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0631 0.0631
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0631 0.0631
Onchocerca volvulus 0.0012 0.0631 0.5
Trichomonas vaginalis ferritin, putative 0.001 0 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0631 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0631 0.0631
Loa Loa (eye worm) hepatopoietin HPO2 0.0041 1 1
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0631 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0631 0.0631
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0 0.5
Trypanosoma cruzi Present in the outer mitochondrial membrane proteome 4 0.0041 1 0.5
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0631 0.0631
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0631 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0631 0.0631
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0.0631 0.5
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0631 0.0631
Plasmodium vivax FAD-linked sulfhydryl oxidase ERV1, putative 0.0041 1 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0631 1
Trypanosoma brucei ERV/ALR sulfhydryl oxidase domain-containing protein 0.0041 1 0.5
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0631 1
Echinococcus multilocularis FAD linked sulfhydryl oxidase ALR 0.0041 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0631 0.0631
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0631 0.0631
Toxoplasma gondii Erv1 / Alr family protein 0.0041 1 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0631 1
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0 0.5
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0631 1
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0631 1
Toxoplasma gondii Erv1 / Alr family protein 0.0041 1 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0631 1
Treponema pallidum bacterioferrin (TpF1) 0.001 0 0.5
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0 0.5
Leishmania major hypothetical protein, conserved 0.0041 1 0.5
Echinococcus granulosus FAD linked sulfhydryl oxidase ALR 0.0041 1 1

Activities

Activity type Activity value Assay description Source Reference
AC50 (binding) = 3.563 uM PUBCHEM_BIOASSAY: HTS-Luminescent assay for inhibitors of ALR by detection of hydrogen peroxide production Measured in Biochemical System Using Plate Reader - 2036-02_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488787] ChEMBL. No reference
Potency (functional) 5.2213 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) = 11.2202 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for Antagonists of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Identifying a Potential Treatment of Ataxia-Telangiectasia. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 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) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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
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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