Detailed information for compound 1499759

Basic information

Technical information
  • TDR Targets ID: 1499759
  • Name: 2-[[5-(1,3-benzodioxol-5-yl)-1,2-oxazol-3-yl] methoxy]-1-(4-ethylpiperazin-1-yl)ethanone
  • MW: 373.403 | Formula: C19H23N3O5
  • H donors: 0 H acceptors: 2 LogP: 1.24 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN1CCN(CC1)C(=O)COCc1noc(c1)c1ccc2c(c1)OCO2
  • InChi: 1S/C19H23N3O5/c1-2-21-5-7-22(8-6-21)19(23)12-24-11-15-10-17(27-20-15)14-3-4-16-18(9-14)26-13-25-16/h3-4,9-10H,2,5-8,11-13H2,1H3
  • InChiKey: FMWVFPKAQDTBER-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[5-(1,3-benzodioxol-5-yl)isoxazol-3-yl]methoxy]-1-(4-ethylpiperazin-1-yl)ethanone
  • 2-[[5-(1,3-benzodioxol-5-yl)-3-isoxazolyl]methoxy]-1-(4-ethyl-1-piperazinyl)ethanone

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 glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis spcc417.12 protein, putative 0.0048 0.0049 0.5
Brugia malayi Carboxylesterase family protein 0.0048 0.0049 0.019
Echinococcus multilocularis acetylcholinesterase 0.0284 0.2573 0.2573
Echinococcus granulosus BC026374 protein S09 family 0.0048 0.0049 0.019
Mycobacterium tuberculosis Carboxylesterase LipT 0.0048 0.0049 0.5
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0048 0.0049 0.019
Brugia malayi Carboxylesterase family protein 0.0284 0.2573 1
Echinococcus granulosus acetylcholinesterase 0.0284 0.2573 1
Schistosoma mansoni acetylcholinesterase 0.0048 0.0049 0.019
Onchocerca volvulus 0.0048 0.0049 0.5
Echinococcus multilocularis acetylcholinesterase 0.0284 0.2573 0.2573
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0048 0.0049 0.019
Onchocerca volvulus 0.0048 0.0049 0.5
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0048 0.0049 0.0049
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0048 0.0049 0.5
Brugia malayi hypothetical protein 0.0048 0.0049 0.019
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0048 0.0049 0.019
Echinococcus granulosus neuroligin 0.0048 0.0049 0.019
Brugia malayi Carboxylesterase family protein 0.0048 0.0049 0.019
Loa Loa (eye worm) carboxylesterase 0.0284 0.2573 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0048 0.0049 0.5
Onchocerca volvulus 0.0048 0.0049 0.5
Loa Loa (eye worm) hypothetical protein 0.0284 0.2573 1
Schistosoma mansoni gliotactin 0.0048 0.0049 0.019
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0048 0.0049 0.0049
Schistosoma mansoni neuroligin 3 (S09 family) 0.0048 0.0049 0.019
Loa Loa (eye worm) hypothetical protein 0.0284 0.2573 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Brugia malayi Carboxylesterase family protein 0.0048 0.0049 0.019
Onchocerca volvulus 0.0048 0.0049 0.5
Echinococcus granulosus acetylcholinesterase 0.0284 0.2573 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0048 0.0049 0.5
Schistosoma mansoni BC026374 protein (S09 family) 0.0048 0.0049 0.019
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0048 0.0049 0.019
Brugia malayi Carboxylesterase family protein 0.0284 0.2573 1
Onchocerca volvulus 0.0048 0.0049 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0048 0.0049 0.0049
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0048 0.0049 0.019
Echinococcus multilocularis neuroligin 0.0048 0.0049 0.0049
Brugia malayi Carboxylesterase family protein 0.0048 0.0049 0.019
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0284 0.2573 1
Entamoeba histolytica hypothetical protein 0.0043 0 0.5
Echinococcus granulosus carboxylesterase 5A 0.0284 0.2573 1
Loa Loa (eye worm) acetylcholinesterase 1 0.0284 0.2573 1
Echinococcus multilocularis carboxylesterase 5A 0.0284 0.2573 0.2573
Mycobacterium ulcerans carboxylesterase, LipT 0.0048 0.0049 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1853 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) 0.3548 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 16.3601 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) 16.5113 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) 18.3489 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) 35.4813 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) 56.2341 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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

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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