Detailed information for compound 1488083

Basic information

Technical information
  • TDR Targets ID: 1488083
  • Name: 1-phenylsulfonyl-4-[(2,3,4-trimethoxyphenyl)m ethyl]piperazine
  • MW: 406.496 | Formula: C20H26N2O5S
  • H donors: 0 H acceptors: 2 LogP: 2.29 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1c(ccc(c1OC)OC)CN1CCN(CC1)S(=O)(=O)c1ccccc1
  • InChi: 1S/C20H26N2O5S/c1-25-18-10-9-16(19(26-2)20(18)27-3)15-21-11-13-22(14-12-21)28(23,24)17-7-5-4-6-8-17/h4-10H,11-15H2,1-3H3
  • InChiKey: LQIGVZWRPLNAIT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-phenylsulfonyl-4-(2,3,4-trimethoxybenzyl)piperazine
  • Oprea1_542684
  • ST5252335
  • 1-Benzenesulfonyl-4-(2,3,4-trimethoxy-benzyl)-piperazine
  • BAS 01376025
  • Oprea1_099851
  • 1-(phenylsulfonyl)-4-(2,3,4-trimethoxybenzyl)piperazine
  • MLS001077181
  • SMR000472964

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1124 0.2439
Schistosoma mansoni hypothetical protein 0.0043 0.1124 0.1892
Plasmodium vivax glutathione reductase, putative 0.0047 0.1295 0.5
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0066 0.2136 0.2136
Mycobacterium tuberculosis Probable dehydrogenase 0.0108 0.4014 0.8342
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.012 0.4554 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0066 0.2136 0.5119
Loa Loa (eye worm) glutathione reductase 0.0047 0.1295 0.1295
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0066 0.2136 0.4634
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0108 0.4014 0.8342
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1124 0.1892
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.2136 1
Echinococcus multilocularis transcription factor Dp 1 0.0038 0.0888 0.2129
Echinococcus multilocularis jun protein 0.0086 0.3032 0.7269
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0108 0.4014 0.8342
Mycobacterium tuberculosis Probable oxidoreductase 0.012 0.4554 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1124 0.2695
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0066 0.2136 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0111 0.4172 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0066 0.2136 0.2136
Plasmodium falciparum glutathione reductase 0.0047 0.1295 0.5
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.1295 0.5
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0066 0.2136 0.3595
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.1295 0.1295
Onchocerca volvulus 0.0067 0.2204 1
Loa Loa (eye worm) hypothetical protein 0.0084 0.2926 0.2926
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.1295 0.3105
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0066 0.2136 1
Brugia malayi glutathione reductase 0.0047 0.1295 0.1295
Brugia malayi Thioredoxin reductase 0.0047 0.1295 0.1295
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0108 0.4014 0.8342
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.2136 1
Echinococcus granulosus transcription factor Dp 1 0.0038 0.0888 0.1927
Mycobacterium tuberculosis Probable reductase 0.0108 0.4014 0.8342
Brugia malayi hypothetical protein 0.0067 0.2204 0.2204
Toxoplasma gondii thioredoxin reductase 0.0047 0.1295 0.5
Plasmodium falciparum thioredoxin reductase 0.0047 0.1295 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0121 0.4608 0.7758
Brugia malayi hypothetical protein 0.0043 0.1124 0.1124
Echinococcus granulosus jun protein 0.0086 0.3032 0.658
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.012 0.4554 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0066 0.2136 1
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0108 0.4014 0.8342
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0121 0.4608 1
Schistosoma mansoni hypothetical protein 0.007 0.2309 0.3887
Schistosoma mansoni jun-related protein 0.007 0.2309 0.3887
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0086 0.3032 0.7269
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.1295 0.2811
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.012 0.4554 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0086 0.3032 0.658
Brugia malayi bZIP transcription factor family protein 0.0086 0.3032 0.3032
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0241 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.581 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

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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