Detailed information for compound 1374350

Basic information

Technical information
  • TDR Targets ID: 1374350
  • Name: [4-(3,4-dihydro-2H-1,5-benzodioxepin-8-ylsulf onyl)piperazin-1-yl]-[4-(trifluoromethyl)phen yl]methanone
  • MW: 470.462 | Formula: C21H21F3N2O5S
  • H donors: 0 H acceptors: 3 LogP: 2.96 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)C(F)(F)F)N1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCCO2
  • InChi: 1S/C21H21F3N2O5S/c22-21(23,24)16-4-2-15(3-5-16)20(27)25-8-10-26(11-9-25)32(28,29)17-6-7-18-19(14-17)31-13-1-12-30-18/h2-7,14H,1,8-13H2
  • InChiKey: AONZVNLZKIBZJX-UHFFFAOYSA-N  

Network

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Synonyms

  • [4-(3,4-dihydro-2H-1,5-benzodioxepin-8-ylsulfonyl)-1-piperazinyl]-[4-(trifluoromethyl)phenyl]methanone
  • T5509188

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 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
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
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0223 0.1568 0.1568
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0223 0.1568 0.5
Loa Loa (eye worm) carboxylesterase 0.1317 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0223 0.1568 0.5
Onchocerca volvulus 0.0223 0.1568 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0188 0.0188
Schistosoma mansoni BC026374 protein (S09 family) 0.0223 0.1568 0.1568
Loa Loa (eye worm) acetylcholinesterase 1 0.1317 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0223 0.1568 0.1568
Trichomonas vaginalis spcc417.12 protein, putative 0.0223 0.1568 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0223 0.1568 0.1568
Entamoeba histolytica hypothetical protein 0.0043 0.0188 0.5
Loa Loa (eye worm) hypothetical protein 0.0041 0.017 0.017
Echinococcus granulosus BC026374 protein S09 family 0.0223 0.1568 0.1568
Echinococcus granulosus acetylcholinesterase 0.1317 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.0188 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0223 0.1568 0.1568
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.7396 0.7396
Mycobacterium ulcerans carboxylesterase, LipT 0.0223 0.1568 0.5
Schistosoma mansoni gliotactin 0.0223 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.0223 0.1568 0.1568
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.017 0.017
Onchocerca volvulus 0.0223 0.1568 0.5
Loa Loa (eye worm) hypothetical protein 0.0223 0.1568 0.1568
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0317 0.0317
Echinococcus multilocularis acetylcholinesterase 0.1317 1 1
Echinococcus multilocularis acetylcholinesterase 0.1317 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0223 0.1568 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0317 0.0317
Loa Loa (eye worm) hypothetical protein 0.0223 0.1568 0.1568
Schistosoma mansoni hypothetical protein 0.0041 0.017 0.017
Brugia malayi hypothetical protein 0.0223 0.1568 0.1568
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0317 0.0317
Schistosoma mansoni hypothetical protein 0.0043 0.0188 0.0188
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0223 0.1568 0.1568
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1317 1 1
Brugia malayi Carboxylesterase family protein 0.0223 0.1568 0.1568
Schistosoma mansoni neuroligin 3 (S09 family) 0.0223 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.1317 1 1
Brugia malayi Carboxylesterase family protein 0.0223 0.1568 0.1568
Onchocerca volvulus 0.0223 0.1568 0.5
Loa Loa (eye worm) hypothetical protein 0.1317 1 1
Loa Loa (eye worm) hypothetical protein 0.0223 0.1568 0.1568
Loa Loa (eye worm) carboxylesterase 0.0223 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.006 0.0317 0.0317
Entamoeba histolytica hypothetical protein 0.0043 0.0188 0.5
Brugia malayi Carboxylesterase family protein 0.0223 0.1568 0.1568
Schistosoma mansoni acetylcholinesterase 0.0223 0.1568 0.1568
Echinococcus granulosus neuroligin 0.0223 0.1568 0.1568
Onchocerca volvulus 0.0223 0.1568 0.5
Brugia malayi Carboxylesterase family protein 0.1317 1 1
Entamoeba histolytica hypothetical protein 0.0043 0.0188 0.5
Echinococcus multilocularis para nitrobenzyl esterase 0.0223 0.1568 0.1568
Echinococcus multilocularis carboxylesterase 5A 0.1317 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0223 0.1568 0.1568
Loa Loa (eye worm) carboxylesterase 0.0223 0.1568 0.1568
Echinococcus granulosus acetylcholinesterase 0.1317 1 1
Loa Loa (eye worm) hypothetical protein 0.0223 0.1568 0.1568
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0188 0.0188
Onchocerca volvulus 0.0223 0.1568 0.5
Echinococcus granulosus para nitrobenzyl esterase 0.0223 0.1568 0.1568
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0188 0.0188
Brugia malayi Carboxylesterase family protein 0.0223 0.1568 0.1568
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0223 0.1568 0.5
Brugia malayi hypothetical protein 0.0043 0.0188 0.0188
Echinococcus granulosus carboxylesterase 5A 0.1317 1 1
Echinococcus multilocularis neuroligin 0.0223 0.1568 0.1568
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0223 0.1568 0.1568
Loa Loa (eye worm) hypothetical protein 0.0223 0.1568 0.1568

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.99 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) 14.1254 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.3564 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) 19.9526 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 22.3872 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) 112.2018 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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