Detailed information for compound 1437408

Basic information

Technical information
  • TDR Targets ID: 1437408
  • Name: 1-(2,3-dihydro-1,4-benzodioxin-7-ylsulfonyl)- 4-methylpiperazine
  • MW: 298.358 | Formula: C13H18N2O4S
  • H donors: 0 H acceptors: 2 LogP: 0.6 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1CCN(CC1)S(=O)(=O)c1ccc2c(c1)OCCO2
  • InChi: 1S/C13H18N2O4S/c1-14-4-6-15(7-5-14)20(16,17)11-2-3-12-13(10-11)19-9-8-18-12/h2-3,10H,4-9H2,1H3
  • InChiKey: XSXZGPXDHKXNLZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(2,3-dihydro-1,4-benzodioxin-7-ylsulfonyl)-4-methyl-piperazine
  • IDI1_009146
  • Oprea1_365279
  • MLS000551611
  • SMR000145536
  • IFLab1_001279
  • 1-(2,3-Dihydro-benzo[1,4]dioxine-6-sulfonyl)-4-methyl-piperazine
  • BAS 01932559
  • Oprea1_491338
  • STOCK4S-06390

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens huntingtin Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
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
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.1461 1 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.044 0.2321 0.5862
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0214 0.0626 0.1582
Echinococcus multilocularis PIK kinase, FAT and Armadillo domain containing protein 0.0187 0.0419 0.0399
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0338 0.1554 0.1536
Trypanosoma brucei phosphatidylinositol 3-kinase tor, putative 0.0168 0.0278 0.0653
Loa Loa (eye worm) hypothetical protein 0.0159 0.0212 0.0416
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.056 0.3225 0.321
Trichomonas vaginalis PIKK family atypical protein kinase 0.0477 0.2599 0.6565
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0476 0.2598 0.2582
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0476 0.2598 0.2582
Trichomonas vaginalis PIKK family atypical protein kinase 0.0523 0.2946 0.7442
Trichomonas vaginalis PIKK family atypical protein kinase 0.0476 0.2598 0.6562
Loa Loa (eye worm) hypothetical protein 0.0338 0.1554 0.3346
Entamoeba histolytica Phosphatidylinositol 3- and 4-kinase family 0.0471 0.2557 0.7915
Echinococcus multilocularis phosphatidylinositol 3 and 4 kinase 0.1461 1 1
Entamoeba histolytica phosphatidylinositol3-kinaseTor2, putative 0.056 0.3225 1
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0353 0.167 0.4218
Trichomonas vaginalis PIKK family atypical protein kinase 0.0253 0.0918 0.232
Trichomonas vaginalis PIKK family atypical protein kinase 0.0477 0.2599 0.6565
Loa Loa (eye worm) hypothetical protein 0.0187 0.0419 0.0868
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0476 0.2598 0.6561
Toxoplasma gondii FATC domain-containing protein 0.0253 0.0918 0.3143
Trichomonas vaginalis conserved hypothetical protein 0.0187 0.0419 0.1058
Trypanosoma brucei FAT domain/Rapamycin binding domain/Phosphatidylinositol 3- and 4-kinase, putative 0.0318 0.1404 0.3511
Echinococcus multilocularis FKBP12 rapamycin complex associated protein 0.056 0.3225 0.321
Trichomonas vaginalis PIKK family atypical protein kinase 0.0336 0.1544 0.3899
Trichomonas vaginalis phosphatidylinositol 4-kinase, putative 0.0134 0.0021 0.0053
Trichomonas vaginalis PIKK family atypical protein kinase 0.056 0.3225 0.8144
Echinococcus granulosus FKBP12 rapamycin complex associated protein 0.056 0.3225 0.321
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0214 0.0626 0.1536
Trichomonas vaginalis PIKK family atypical protein kinase 0.0327 0.1474 0.3722
Entamoeba histolytica protein kinase rad3, putative 0.0253 0.0918 0.2801
Trichomonas vaginalis PIKK family atypical protein kinase 0.0513 0.2876 0.7264
Trichomonas vaginalis PIKK family atypical protein kinase 0.0513 0.2876 0.7264
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0214 0.0626 0.0606
Echinococcus multilocularis serine:threonine protein kinase SMG1 0.0253 0.0918 0.0899
Trichomonas vaginalis conserved hypothetical protein 0.0159 0.0212 0.0535
Trichomonas vaginalis PIKK family atypical protein kinase 0.0513 0.2876 0.7264
Leishmania major target of rapamycin (TOR) kinase 1, putative 0.056 0.3225 0.8134
Loa Loa (eye worm) hypothetical protein 0.0218 0.0655 0.1383
Echinococcus multilocularis serine protein kinase ATM 0.0253 0.0918 0.0899
Trypanosoma cruzi target of rapamycin kinase 3 0.0523 0.2948 0.2933
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0253 0.0918 0.0899
Trichomonas vaginalis PIKK family atypical protein kinase 0.056 0.3225 0.8144
Plasmodium falciparum phosphatidylinositol 3-kinase 0.0134 0.0021 0.5
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0823 0.5207 0.5197
Loa Loa (eye worm) hypothetical protein 0.0139 0.006 0.0085
Trichomonas vaginalis PIKK family atypical protein kinase 0.0476 0.2598 0.6562
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0214 0.0626 0.1889
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0214 0.0626 0.1582
Plasmodium vivax phosphatidylinositol 3-kinase, putative 0.0134 0.0021 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.2669 0.6742
Trypanosoma brucei Phosphatidylinositol 3-kinase tor1 0.056 0.3225 0.8134
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor2 0.056 0.3225 0.321
Loa Loa (eye worm) hypothetical protein 0.0253 0.0918 0.1959
Toxoplasma gondii target of rapamycin (TOR), putative 0.0513 0.2876 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0159 0.0212 0.0535
Trypanosoma cruzi phosphatidylinositol 3-related kinase, putative 0.1461 1 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0134 0.0021 0.0053
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0353 0.167 0.4218
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0382 0.1891 0.5837
Entamoeba histolytica FKBP-rapamycin associated protein (FRAP), putative 0.056 0.3225 1
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0159 0.0212 0.0191
Trichomonas vaginalis PIKK family atypical protein kinase 0.0513 0.2876 0.7264
Trichomonas vaginalis conserved hypothetical protein 0.0281 0.1126 0.2843
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0476 0.2598 0.6561
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0338 0.1554 0.1536
Trichomonas vaginalis PIKK family atypical protein kinase 0.044 0.2321 0.5862
Trichomonas vaginalis PIKK family atypical protein kinase 0.0513 0.2876 0.7264
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0476 0.2598 0.2582
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0214 0.0626 0.1582
Schistosoma mansoni fkbp-rapamycin associated protein 0.0253 0.0918 0.0899
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.044 0.2321 0.584
Leishmania major target of rapamycin kinase (TOR) kinase 3 0.0523 0.2948 0.7431
Echinococcus granulosus serine protein kinase ATM 0.0253 0.0918 0.0899
Trichomonas vaginalis PIKK family atypical protein kinase 0.0373 0.1822 0.4602
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0823 0.5207 0.5197
Schistosoma mansoni hypothetical protein 0.0187 0.0419 0.0399
Trichomonas vaginalis PIKK family atypical protein kinase 0.0476 0.2598 0.6562
Schistosoma mansoni phosphatidylinositol 3-and 4-kinase 0.1461 1 1
Onchocerca volvulus Huntingtin homolog 0.0148 0.0129 0.5
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0253 0.0918 0.0899
Entamoeba histolytica hypothetical protein 0.0396 0.1993 0.6154
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0476 0.2598 0.8043
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0214 0.0626 0.1889
Trichomonas vaginalis PIKK family atypical protein kinase 0.0477 0.2599 0.6565
Echinococcus granulosus phosphatidylinositol 3 and 4 kinase 0.1461 1 1
Brugia malayi hypothetical protein 0.0148 0.0129 0.0108
Leishmania major phosphatidylinositol 3-related kinase, putative 0.0658 0.3959 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.0471 0.2557 0.6457
Loa Loa (eye worm) hypothetical protein 0.0148 0.0129 0.0234
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0253 0.0918 0.0899
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0214 0.0626 0.0606
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0253 0.0918 0.0899
Echinococcus granulosus PIK kinase FAT and Armadillo domain containing protein 0.0187 0.0419 0.0399
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0347 0.1626 0.1608
Entamoeba histolytica hypothetical protein 0.0253 0.0918 0.2801
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0134 0.0021 0.0053
Trypanosoma brucei phosphatidylinositol 4-kinase, putative 0.056 0.3225 0.8134
Loa Loa (eye worm) hypothetical protein 0.0281 0.1126 0.2411
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0338 0.1554 0.1536
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0476 0.2598 0.6561
Trichomonas vaginalis PIKK family atypical protein kinase 0.0327 0.1474 0.3722
Trichomonas vaginalis PIKK family atypical protein kinase 0.044 0.2321 0.5862
Echinococcus granulosus serine:threonine protein kinase SMG1 0.0253 0.0918 0.0899
Leishmania major target of rapamycin (TOR) kinase 2, putative 0.056 0.3225 0.8134
Trichomonas vaginalis PIKK family atypical protein kinase 0.0513 0.2876 0.7264
Trichomonas vaginalis PIKK family atypical protein kinase 0.0513 0.2876 0.7264
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0823 0.5207 0.5197
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0253 0.0918 0.0899
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0396 0.1993 0.6154
Loa Loa (eye worm) phosphatidylinositol 3 0.0743 0.4602 1
Leishmania major phosphatidylinositol 3-kinase, putative 0.044 0.2321 0.584
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.0272 0.1065 0.2544
Loa Loa (eye worm) phosphatidylinositol 3 0.0658 0.3959 0.8597
Trypanosoma brucei phosphatidylinositol 3-related kinase, putative 0.0658 0.3959 1
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0214 0.0626 0.0606
Brugia malayi FAT domain containing protein 0.0187 0.0419 0.0399
Loa Loa (eye worm) phosphatidylinositol 3 0.056 0.3225 0.6993
Trichomonas vaginalis PIKK family atypical protein kinase 0.0523 0.2946 0.7442
Trichomonas vaginalis PIKK family atypical protein kinase 0.0523 0.2946 0.7442
Trichomonas vaginalis PIKK family atypical protein kinase 0.0327 0.1474 0.3722
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0257 0.0949 0.2896
Schistosoma mansoni ataxia telangiectasia mutated (atm)-related 0.056 0.3225 0.321
Trichomonas vaginalis PIKK family atypical protein kinase 0.0523 0.2946 0.7442
Trichomonas vaginalis PIKK family atypical protein kinase 0.0523 0.2946 0.7442
Trypanosoma brucei target of rapamycin kinase 3, putative 0.0523 0.2948 0.7431
Trichomonas vaginalis PIKK family atypical protein kinase 0.0486 0.2669 0.6742
Trichomonas vaginalis PIKK family atypical protein kinase 0.056 0.3225 0.8144
Onchocerca volvulus Huntingtin homolog 0.0148 0.0129 0.5
Trichomonas vaginalis PIKK family atypical protein kinase 0.0477 0.2599 0.6565
Loa Loa (eye worm) hypothetical protein 0.0148 0.0129 0.0234
Giardia lamblia GTOR 0.056 0.3225 1
Toxoplasma gondii non-specific serine/threonine protein kinase 0.0281 0.1126 0.3868
Loa Loa (eye worm) hypothetical protein 0.0218 0.0655 0.1383
Trichomonas vaginalis PIKK family atypical protein kinase 0.0253 0.0918 0.232
Trichomonas vaginalis PIKK family atypical protein kinase 0.0364 0.1751 0.4422
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0253 0.0918 0.2278
Trypanosoma cruzi Phosphatidylinositol 3-kinase tor1 0.056 0.3225 0.321
Trichomonas vaginalis PIKK family atypical protein kinase 0.0658 0.3959 1
Trichomonas vaginalis PIKK family atypical protein kinase 0.044 0.2321 0.5862

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.5623 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 5.0119 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

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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