Detailed information for compound 1269238

Basic information

Technical information
  • TDR Targets ID: 1269238
  • Name: N-benzyl-3-(4-benzylpiperazine-1-carbonyl)ben zenesulfonamide hydrochloride
  • MW: 486.026 | Formula: C25H28ClN3O3S
  • H donors: 1 H acceptors: 3 LogP: 3.95 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1cccc(c1)S(=O)(=O)NCc1ccccc1)N1CCN(CC1)Cc1ccccc1.Cl
  • InChi: 1S/C25H27N3O3S.ClH/c29-25(28-16-14-27(15-17-28)20-22-10-5-2-6-11-22)23-12-7-13-24(18-23)32(30,31)26-19-21-8-3-1-4-9-21;/h1-13,18,26H,14-17,19-20H2;1H
  • InChiKey: QRNVQNGJRPKIFI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-benzyl-3-[(4-benzyl-1-piperazinyl)-oxomethyl]benzenesulfonamide hydrochloride
  • N-(phenylmethyl)-3-[4-(phenylmethyl)piperazin-1-yl]carbonyl-benzenesulfonamide hydrochloride
  • MLS000568873
  • T0502-6163
  • SMR000154840

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 lamin A/C Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
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 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0287 0.0375
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Echinococcus multilocularis musashi 0.0033 0.2706 0.2491
Loa Loa (eye worm) hypothetical protein 0.0032 0.2599 0.3397
Loa Loa (eye worm) hypothetical protein 0.006 0.7651 1
Echinococcus granulosus lamin dm0 0.0033 0.2706 0.2491
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.2706 0.3537
Onchocerca volvulus 0.0033 0.2706 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.2706 0.3537
Schistosoma mansoni lamin 0.0033 0.2706 0.2491
Echinococcus multilocularis lamin dm0 0.0033 0.2706 0.2491
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.7651 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.4242 0.5545
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0287 0.0375
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0033 0.2706 0.3537
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0287 0.0375
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 1 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 0.5
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.2706 0.3537
Brugia malayi intermediate filament protein 0.0033 0.2706 0.3537
Echinococcus multilocularis lamin 0.0033 0.2706 0.2491
Toxoplasma gondii aldehyde dehydrogenase 0.0073 1 0.5
Schistosoma mansoni lamin 0.0033 0.2706 0.2491
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.7651 1
Schistosoma mansoni intermediate filament proteins 0.0033 0.2706 0.2491
Schistosoma mansoni hypothetical protein 0.0041 0.4242 0.4073
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.7651 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0019 0.0287 0.0375
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 1 1
Echinococcus granulosus lamin 0.0033 0.2706 0.2491
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.4242 0.5545
Onchocerca volvulus 0.0033 0.2706 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.2706 0.2491

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 8.9125 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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