Detailed information for compound 1422520

Basic information

Technical information
  • TDR Targets ID: 1422520
  • Name: N-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dioxo-1,5 -dihydro-1,5-benzodiazepine-8-sulfonamide
  • MW: 447.505 | Formula: C21H25N3O6S
  • H donors: 3 H acceptors: 4 LogP: 1.78 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc(CCNS(=O)(=O)c2ccc3c(c2)NC(=O)CC(=O)N3)ccc1OCC
  • InChi: 1S/C21H25N3O6S/c1-3-29-18-8-5-14(11-19(18)30-4-2)9-10-22-31(27,28)15-6-7-16-17(12-15)24-21(26)13-20(25)23-16/h5-8,11-12,22H,3-4,9-10,13H2,1-2H3,(H,23,25)(H,24,26)
  • InChiKey: OUFDIDVYRXYIRZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-(3,4-diethoxyphenyl)ethyl]-2,4-diketo-1,5-dihydro-1,5-benzodiazepine-8-sulfonamide
  • MLS000673071
  • N-[2-(3,4-diethoxyphenyl)ethyl]-2,4-dioxo-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine-7-sulfonamide
  • SMR000314312

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica phospholipase D, putative 0.0364 1 1
Loa Loa (eye worm) hypothetical protein 0.0206 0.5067 0.6192
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Echinococcus granulosus phospholipase d3 0.0069 0.0787 0.0787
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Wolbachia endosymbiont of Brugia malayi cardiolipin synthase 0.0058 0.0464 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0366 0.0448
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0206 0.5067 0.6192
Plasmodium falciparum mitochondrial cardiolipin synthase, putative 0.0058 0.0464 0.5
Brugia malayi Phospholipase D. Active site motif family protein 0.0127 0.2605 0.2605
Echinococcus granulosus phospholipase D1 0.0364 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0065 0.0677 0.0677
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0366 0.0366
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0366 0.0366
Schistosoma mansoni hypothetical protein 0.0065 0.0677 0.0677
Loa Loa (eye worm) hypothetical protein 0.0069 0.0787 0.0962
Loa Loa (eye worm) phospholipase D 0.0069 0.0787 0.0962
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0366 0.0366
Echinococcus granulosus GPCR family 2 0.0065 0.0677 0.0677
Chlamydia trachomatis phospholipase D superfamily protein 0.0058 0.0464 0.5
Loa Loa (eye worm) hypothetical protein 0.0237 0.604 0.7382
Brugia malayi Phospholipase D. Active site motif family protein 0.0069 0.0787 0.0787
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Brugia malayi Latrophilin receptor protein 2 0.0065 0.0677 0.0677
Plasmodium vivax cardiolipin synthetase, putative 0.0058 0.0464 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0366 0.0366
Trypanosoma brucei phosphatidylglycerolphosphate synthase, mitochondrial 0.0058 0.0464 0.1779
Loa Loa (eye worm) hypothetical protein 0.0065 0.0677 0.0828
Leishmania major phosphatidylglycerophosphate synthase, putative 0.0069 0.0787 1
Plasmodium falciparum phosphatidylglycerophosphate synthase 0.0058 0.0464 0.5
Plasmodium vivax phosphatidylglycerophosphate synthase, putative 0.0058 0.0464 1
Loa Loa (eye worm) hypothetical protein 0.0306 0.8182 1
Brugia malayi latrophilin 2 splice variant baaae 0.0141 0.3035 0.3035
Schistosoma mansoni hypothetical protein 0.0065 0.0677 0.0677
Trypanosoma brucei cardiolipin synthetase, putative 0.0127 0.2605 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0366 0.0366
Echinococcus multilocularis phospholipase d3 0.0069 0.0787 0.0787
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0366 0.0366
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0065 0.0677 0.0677
Loa Loa (eye worm) hypothetical protein 0.0058 0.0464 0.0566
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0058 0.0464 0.5
Trypanosoma brucei cardiolipin synthetase 0.0127 0.2605 1
Schistosoma mansoni phospholipase D 0.0364 1 1
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Echinococcus multilocularis phospholipase D 0.0322 0.8675 0.8675
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0065 0.0677 0.0828
Entamoeba histolytica phospholipase D, putative 0.0364 1 1
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0 0.5
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0058 0.0464 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0366 0.0366
Echinococcus multilocularis phospholipase D1 0.0364 1 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Trichomonas vaginalis esterase, putative 0.0043 0 0.5
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0058 0.0464 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0065 0.0677 0.0677
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.7299 1
Loa Loa (eye worm) hypothetical protein 0.0237 0.604 0.7382
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Schistosoma mansoni CDP-diacylglycerol--glycerol-3-phosphate 3-phosphatidyltransferase 0.0058 0.0464 0.0464
Brugia malayi Calcitonin receptor-like protein seb-1 0.0206 0.5067 0.5067
Chlamydia trachomatis phospholipase D superfamily protein 0.0058 0.0464 0.5
Echinococcus multilocularis GPCR, family 2 0.0065 0.0677 0.0677
Schistosoma mansoni hypothetical protein 0.0065 0.0677 0.0677
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Echinococcus granulosus phospholipase D 0.0322 0.8675 0.8675
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Trypanosoma cruzi cardiolipin synthetase, putative 0.0127 0.2605 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0366 0.0366
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0065 0.0677 0.0677
Toxoplasma gondii phospholipase D active site domain-containing protein 0.0127 0.2605 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0206 0.5067 0.5067
Trypanosoma cruzi cardiolipin synthetase, putative 0.0127 0.2605 1
Chlamydia trachomatis phospholipase D endonuclease family protein 0.0058 0.0464 0.5
Brugia malayi Protein K4 0.0058 0.0464 0.0464
Brugia malayi hypothetical protein 0.0058 0.0464 0.0464
Schistosoma mansoni hypothetical protein 0.0141 0.3035 0.3035
Loa Loa (eye worm) hypothetical protein 0.0141 0.3035 0.3709
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0065 0.0677 0.0677
Onchocerca volvulus Putative phospholipase D 0.0069 0.0787 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0 0.5
Leishmania major cardiolipin synthetase, putative 0.0058 0.0464 0.5886
Loa Loa (eye worm) hypothetical protein 0.0306 0.8182 1
Schistosoma mansoni hypothetical protein 0.0065 0.0677 0.0677

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1 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) = 1.5849 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
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 14.7157 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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