Detailed information for compound 1339848

Basic information

Technical information
  • TDR Targets ID: 1339848
  • Name: N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-(2 ,5-dimethylphenyl)sulfanylacetamide
  • MW: 436.588 | Formula: C21H28N2O4S2
  • H donors: 1 H acceptors: 3 LogP: 3.92 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(S(=O)(=O)c1ccc(c(c1)NC(=O)CSc1cc(C)ccc1C)OC)CC
  • InChi: 1S/C21H28N2O4S2/c1-6-23(7-2)29(25,26)17-10-11-19(27-5)18(13-17)22-21(24)14-28-20-12-15(3)8-9-16(20)4/h8-13H,6-7,14H2,1-5H3,(H,22,24)
  • InChiKey: BBECHTZOSJYMLD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[5-(diethylsulfamoyl)-2-methoxy-phenyl]-2-(2,5-dimethylphenyl)sulfanyl-acetamide
  • N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-2-[(2,5-dimethylphenyl)thio]acetamide
  • N-[5-(diethylsulfamoyl)-2-methoxy-phenyl]-2-[(2,5-dimethylphenyl)thio]acetamide
  • N-[5-(diethylsulfamoyl)-2-methoxy-phenyl]-2-(2,5-dimethylphenyl)sulfanyl-ethanamide
  • MLS000394057
  • SMR000241547
  • T5269506

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 aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus 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
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans 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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Retinal dehydrogenase 1, 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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor 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
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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 granulosus aldehyde dehydrogenase mitochondrial 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
Candida albicans aldehyde dehydrogenase 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 atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans Mitochondrial 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
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
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
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0091 0.0341 0.0994
Onchocerca volvulus 0.0091 0.0341 0.5
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.0143 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0143 0.5
Brugia malayi Steroid receptor seven-up type 2 0.0091 0.0341 0.0994
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0091 0.0341 0.0994
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0091 0.0341 0.0994
Echinococcus granulosus FTZ F1 alpha 0.0091 0.0341 0.238
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0143 0.5
Loa Loa (eye worm) hypothetical protein 0.0091 0.0341 0.1152
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0091 0.0341 0.0201
Loa Loa (eye worm) hypothetical protein 0.0091 0.0341 0.1152
Loa Loa (eye worm) hypothetical protein 0.0091 0.0341 0.1152
Loa Loa (eye worm) hypothetical protein 0.0327 0.2899 0.9809
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0091 0.0341 0.0201
Loa Loa (eye worm) hypothetical protein 0.0091 0.0341 0.1152
Schistosoma mansoni hypothetical protein 0.015 0.0973 0.4548
Brugia malayi Nuclear hormone receptor-like 1 0.0332 0.2955 0.8629
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0091 0.0341 0.238
Schistosoma mansoni RAR-like nuclear receptor 0.0091 0.0341 0.1083
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0091 0.0341 0.238
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0091 0.0341 0.0994
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0091 0.0341 0.238
Brugia malayi ecdysteroid receptor 0.0091 0.0341 0.0994
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0091 0.0341 0.0201
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0091 0.0341 0.1152
Echinococcus granulosus ecdysone induced protein 78C 0.0091 0.0341 0.238
Loa Loa (eye worm) hypothetical protein 0.0091 0.0341 0.1152
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.0143 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0091 0.0341 0.238
Brugia malayi nuclear hormone receptor 0.0091 0.0341 0.0994
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0091 0.0341 0.0994
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0091 0.0341 0.1083
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0091 0.0341 0.0994
Schistosoma mansoni thyroid hormone receptor 0.0241 0.1969 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0091 0.0341 0.0994
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0332 0.2955 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0091 0.0341 0.1152
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.015 0.0973 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0091 0.0341 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0241 0.1969 0.1852
Schistosoma mansoni nuclear hormone receptor 0.0091 0.0341 0.1083
Loa Loa (eye worm) hypothetical protein 0.0091 0.0341 0.1152
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0091 0.0341 0.1152
Brugia malayi photoreceptor-specific nuclear receptor 0.0091 0.0341 0.0994
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0091 0.0341 0.1152
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0091 0.0341 0.0201
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.0143 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0091 0.0341 0.1152
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0091 0.0341 0.1152
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0091 0.0341 0.1083
Brugia malayi steroid hormone receptor 0.0091 0.0341 0.0994
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0091 0.0341 0.0994
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0091 0.0341 0.238
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0091 0.0341 0.1083
Loa Loa (eye worm) hypothetical protein 0.0091 0.0341 0.1152
Echinococcus multilocularis FTZ F1 alpha 0.0091 0.0341 0.0201
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0091 0.0341 0.0994
Echinococcus multilocularis ecdysone induced protein 78C 0.0091 0.0341 0.0201
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0091 0.0341 0.238
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0091 0.0341 0.0994
Brugia malayi Nuclear hormone receptor-like 1 0.0375 0.3424 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0091 0.0341 0.0201
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0091 0.0341 0.1083
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0091 0.0341 0.0994
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0091 0.0341 0.1152
Onchocerca volvulus Bile acid receptor homolog 0.0091 0.0341 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0091 0.0341 0.238
Brugia malayi Nuclear hormone receptor-like 1 0.0332 0.2955 0.8629
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.015 0.0973 0.0842
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0091 0.0341 0.1152
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0091 0.0341 0.1083
Loa Loa (eye worm) hypothetical protein 0.0091 0.0341 0.1152
Brugia malayi nuclear receptor NHR-88 0.0091 0.0341 0.0994
Schistosoma mansoni coup transcription factor 0.0091 0.0341 0.1083
Onchocerca volvulus Protein ultraspiracle homolog 0.0091 0.0341 0.5
Schistosoma mansoni steroid hormone receptor ad4bp 0.0091 0.0341 0.1083
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.0143 0.5
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0091 0.0341 0.1083
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0091 0.0341 0.0994
Schistosoma mansoni retinoic acid receptor RXR 0.0091 0.0341 0.1083
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0091 0.0341 0.0994
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0091 0.0341 0.0201
Schistosoma mansoni thyroid hormone receptor 0.0241 0.1969 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.206 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) 6.3096 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10.3225 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) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 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) 13.1154 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 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
Potency (functional) 125.8925 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
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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