Detailed information for compound 1241763

Basic information

Technical information
  • TDR Targets ID: 1241763
  • Name: N,N-diethyl-3-isothiocyanato-4-methylbenzenes ulfonamide
  • MW: 284.398 | Formula: C12H16N2O2S2
  • H donors: 0 H acceptors: 2 LogP: 3.57 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: S=C=Nc1cc(ccc1C)S(=O)(=O)N(CC)CC
  • InChi: 1S/C12H16N2O2S2/c1-4-14(5-2)18(15,16)11-7-6-10(3)12(8-11)13-9-17/h6-8H,4-5H2,1-3H3
  • InChiKey: JOVGKZWHXZOCKO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N,N-diethyl-3-isothiocyanato-4-methyl-benzenesulfonamide
  • ZINC03886301
  • MLS000760622
  • SMR000370620

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus 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
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) intermediate filament 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
Mycobacterium ulcerans aldehyde dehydrogenase 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
Schistosoma mansoni 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
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed 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
Neospora caninum hypothetical protein 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
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 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
Schistosoma mansoni intermediate filament proteins 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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Intermediate filament protein ifa-1, putative 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
Echinococcus granulosus cytoplasmic intermediate filament 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
Candida albicans Mitochondrial 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
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, 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
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 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
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni aldehyde dehydrogenase 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
Echinococcus multilocularis lamin 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 multilocularis aldehyde dehydrogenase, mitochondrial 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
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus 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
Loa Loa (eye worm) hypothetical protein 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
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
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
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Mycobacterium ulcerans aldehyde dehydrogenase 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
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 0.5
Loa Loa (eye worm) intermediate filament protein 0.0033 0.2706 0.3537
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.4653 0.4495
Echinococcus granulosus lamin 0.0033 0.2706 0.2491
Loa Loa (eye worm) hypothetical protein 0.0032 0.2599 0.3397
Loa Loa (eye worm) hypothetical protein 0.0041 0.4242 0.5545
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.7651 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.7651 1
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.2706 0.3537
Schistosoma mansoni hypothetical protein 0.0041 0.4242 0.4073
Echinococcus multilocularis musashi 0.0033 0.2706 0.2491
Loa Loa (eye worm) hypothetical protein 0.0019 0.0287 0.0375
Entamoeba histolytica hypothetical protein 0.0043 0.4653 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Onchocerca volvulus 0.0033 0.2706 0.5
Echinococcus multilocularis lamin 0.0033 0.2706 0.2491
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.4653 0.4495
Onchocerca volvulus 0.0033 0.2706 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 1 0.5
Echinococcus granulosus intermediate filament protein 0.0033 0.2706 0.2491
Brugia malayi hypothetical protein 0.0043 0.4653 0.6081
Loa Loa (eye worm) hypothetical protein 0.0033 0.2706 0.3537
Entamoeba histolytica hypothetical protein 0.0043 0.4653 0.5
Schistosoma mansoni lamin 0.0033 0.2706 0.2491
Toxoplasma gondii aldehyde dehydrogenase 0.0073 1 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.4653 0.4495
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 1 1
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 1 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 1 0.5
Brugia malayi intermediate filament protein 0.0033 0.2706 0.3537
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.4242 0.5545
Schistosoma mansoni aldehyde dehydrogenase 0.0073 1 1
Echinococcus multilocularis lamin dm0 0.0033 0.2706 0.2491
Schistosoma mansoni intermediate filament proteins 0.0033 0.2706 0.2491
Schistosoma mansoni lamin 0.0033 0.2706 0.2491
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.7651 1
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0287 0.0375
Entamoeba histolytica hypothetical protein 0.0043 0.4653 0.5
Echinococcus granulosus lamin dm0 0.0033 0.2706 0.2491
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 Latrophilin receptor protein 2 0.0019 0.0287 0.0375
Loa Loa (eye worm) hypothetical protein 0.006 0.7651 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0287 0.0375
Entamoeba histolytica hypothetical protein 0.0043 0.4653 0.5
Schistosoma mansoni hypothetical protein 0.0043 0.4653 0.4495

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 2.8184 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.9889 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) 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 (binding) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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