Detailed information for compound 781331

Basic information

Technical information
  • TDR Targets ID: 781331
  • Name: ethyl 4-[3-(2,1,3-benzoxadiazol-7-ylsulfonyl) propanoylamino]benzoate
  • MW: 403.409 | Formula: C18H17N3O6S
  • H donors: 1 H acceptors: 6 LogP: 1.44 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1ccc(cc1)NC(=O)CCS(=O)(=O)c1cccc2c1non2
  • InChi: 1S/C18H17N3O6S/c1-2-26-18(23)12-6-8-13(9-7-12)19-16(22)10-11-28(24,25)15-5-3-4-14-17(15)21-27-20-14/h3-9H,2,10-11H2,1H3,(H,19,22)
  • InChiKey: JNNYOLXQBLBHAB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[[3-(2,1,3-benzoxadiazol-7-ylsulfonyl)-1-oxopropyl]amino]benzoic acid ethyl ester
  • 4-(3-benzofurazan-4-ylsulfonylpropanoylamino)benzoic acid ethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
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
Brugia malayi Carboxylesterase family protein 0.1848 0.4728 0.4728
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0312 0.0775 0.0751
Echinococcus granulosus muscleblind protein 0.018 0.0435 0.0411
Onchocerca volvulus 0.0661 0.1673 0.1664
Echinococcus granulosus sodium:chloride dependent neurotransmitter 0.0661 0.1673 0.1652
Brugia malayi Intermediate filament tail domain containing protein 0.0021 0.0025 0.0025
Brugia malayi Hypothetical 29.7 kDa protein C05D11.5 in chromosome III 0.0016 0.0012 0.0012
Echinococcus granulosus neuroligin 0.0312 0.0775 0.0751
Schistosoma mansoni BC026374 protein (S09 family) 0.0312 0.0775 0.0751
Loa Loa (eye worm) hypothetical protein 0.0661 0.1673 0.1673
Echinococcus multilocularis muscleblind protein 1 0.018 0.0435 0.0411
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0021 0.0025 0.0025
Echinococcus multilocularis acetylcholinesterase 0.1848 0.4728 0.4715
Onchocerca volvulus 0.0661 0.1673 0.1664
Echinococcus multilocularis geminin 0.0133 0.0313 0.0288
Brugia malayi Muscleblind-like protein 0.018 0.0435 0.0435
Loa Loa (eye worm) norepinephrine transporter 0.3896 1 1
Loa Loa (eye worm) hypothetical protein 0.0312 0.0775 0.0775
Chlamydia trachomatis Ssodium-dependent amino acid transporter 0.0661 0.1673 1
Brugia malayi Carboxylesterase family protein 0.0312 0.0775 0.0775
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0661 0.1673 0.1652
Echinococcus granulosus sodium dependent neurotransmitter transporter 0.0661 0.1673 0.1652
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0312 0.0775 0.0751
Loa Loa (eye worm) hypothetical protein 0.0312 0.0775 0.0775
Schistosoma mansoni acetylcholinesterase 0.0312 0.0775 0.0751
Toxoplasma gondii hypothetical protein 0.0661 0.1673 1
Plasmodium falciparum amino acid transporter, putative 0.0661 0.1673 1
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0661 0.1673 1
Onchocerca volvulus 0.0021 0.0025 0.0014
Loa Loa (eye worm) intermediate filament protein 0.0021 0.0025 0.0025
Loa Loa (eye worm) hypothetical protein 0.0021 0.0025 0.0025
Loa Loa (eye worm) hypothetical protein 0.0312 0.0775 0.0775
Echinococcus multilocularis sodium and chloride dependent glycine 0.0661 0.1673 0.1652
Onchocerca volvulus 0.3896 1 1
Echinococcus granulosus geminin 0.0133 0.0313 0.0288
Echinococcus multilocularis uncharacterized sodium dependent transporter 0.0661 0.1673 0.1652
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.1848 0.4728 0.4715
Treponema pallidum sodium- and chloride- dependent transporter 0.3896 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0661 0.1673 0.1673
Echinococcus granulosus para nitrobenzyl esterase 0.0312 0.0775 0.0751
Echinococcus granulosus sodium and chloride dependent glycine 0.0661 0.1673 0.1652
Echinococcus multilocularis muscleblind protein 0.018 0.0435 0.0411
Brugia malayi DNA-(Apurinic or apyrimidinic site) lyase 0.006 0.0125 0.0125
Mycobacterium ulcerans endonuclease IV 0.006 0.0125 0.1492
Loa Loa (eye worm) hypothetical protein 0.006 0.0125 0.0125
Plasmodium vivax amine transporter, putative 0.0661 0.1673 1
Loa Loa (eye worm) hypothetical protein 0.0312 0.0775 0.0775
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0661 0.1673 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.0312 0.0775 0.0751
Loa Loa (eye worm) acetylcholinesterase 1 0.1848 0.4728 0.4728
Echinococcus multilocularis sodium dependent neurotransmitter transporter 0.0661 0.1673 0.1652
Schistosoma mansoni sodium/chloride dependent transporter 0.0661 0.1673 0.1652
Mycobacterium leprae PROBABLE ENDONUCLEASE IV END (ENDODEOXYRIBONUCLEASE IV) (APURINASE) 0.006 0.0125 1
Loa Loa (eye worm) serotonin transporter b 0.3896 1 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0661 0.1673 0.1652
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0661 0.1673 0.1652
Echinococcus multilocularis para nitrobenzyl esterase 0.0312 0.0775 0.0751
Schistosoma mansoni gliotactin 0.0312 0.0775 0.0751
Plasmodium falciparum transporter, putative 0.0661 0.1673 1
Loa Loa (eye worm) carboxylesterase 0.0312 0.0775 0.0775
Echinococcus multilocularis serotonin transporter 0.3896 1 1
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0661 0.1673 0.1652
Brugia malayi Carboxylesterase family protein 0.1848 0.4728 0.4728
Loa Loa (eye worm) hypothetical protein 0.1848 0.4728 0.4728
Loa Loa (eye worm) hypothetical protein 0.0016 0.0012 0.0012
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0661 0.1673 0.1652
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.3896 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0312 0.0775 1
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0661 0.1673 0.1652
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0661 0.1673 0.1673
Echinococcus granulosus acetylcholinesterase 0.1848 0.4728 0.4715
Onchocerca volvulus 0.0312 0.0775 0.0764
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0312 0.0775 0.0751
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0312 0.0775 0.0751
Echinococcus granulosus sodium and chloride dependent glycine 0.0661 0.1673 0.1652
Onchocerca volvulus 0.0021 0.0025 0.0014
Loa Loa (eye worm) hypothetical protein 0.0312 0.0775 0.0775
Mycobacterium ulcerans carboxylesterase, LipT 0.0312 0.0775 1
Schistosoma mansoni hypothetical protein 0.0133 0.0313 0.0288
Loa Loa (eye worm) hypothetical protein 0.0312 0.0775 0.0775
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0661 0.1673 0.1673
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0312 0.0775 1
Trichomonas vaginalis spcc417.12 protein, putative 0.0312 0.0775 0.5
Brugia malayi Carboxylesterase family protein 0.0312 0.0775 0.0775
Loa Loa (eye worm) hypothetical protein 0.0661 0.1673 0.1673
Mycobacterium tuberculosis Probable endonuclease IV End (endodeoxyribonuclease IV) (apurinase) 0.006 0.0125 0.1492
Echinococcus multilocularis sodium and chloride dependent glycine 0.0661 0.1673 0.1652
Onchocerca volvulus 0.0312 0.0775 0.0764
Schistosoma mansoni sodium/chloride dependent transporter 0.0661 0.1673 0.1652
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0661 0.1673 0.1673
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0312 0.0775 1
Echinococcus granulosus BC026374 protein S09 family 0.0312 0.0775 0.0751
Loa Loa (eye worm) carboxylesterase 0.0312 0.0775 0.0775
Toxoplasma gondii Sodium:neurotransmitter symporter family protein 0.0661 0.1673 1
Loa Loa (eye worm) hypothetical protein 0.0661 0.1673 0.1673
Brugia malayi Carboxylesterase family protein 0.0312 0.0775 0.0775
Onchocerca volvulus 0.0312 0.0775 0.0764
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0312 0.0775 0.0751
Schistosoma mansoni sodium-dependent amino acid transporter 0.0661 0.1673 0.1652
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0661 0.1673 0.1673
Echinococcus granulosus serotonin transporter 0.3896 1 1
Loa Loa (eye worm) hypothetical protein 0.0661 0.1673 0.1673
Loa Loa (eye worm) hypothetical protein 0.3896 1 1
Brugia malayi Carboxylesterase family protein 0.0312 0.0775 0.0775
Onchocerca volvulus 0.0661 0.1673 0.1664
Loa Loa (eye worm) hypothetical protein 0.3896 1 1
Echinococcus multilocularis neuroligin 0.0312 0.0775 0.0751
Echinococcus granulosus uncharacterized sodium dependent transporter 0.0661 0.1673 0.1652
Schistosoma mansoni hypothetical protein 0.0133 0.0313 0.0288
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.2492 0.2473
Echinococcus multilocularis acetylcholinesterase 0.1848 0.4728 0.4715
Loa Loa (eye worm) hypothetical protein 0.0661 0.1673 0.1673
Loa Loa (eye worm) hypothetical protein 0.018 0.0435 0.0435
Brugia malayi Sodium:neurotransmitter symporter family protein 1, putative 0.0661 0.1673 0.1673
Loa Loa (eye worm) hypothetical protein 0.0021 0.0024 0.0024
Echinococcus granulosus carboxylesterase 5A 0.1848 0.4728 0.4715
Loa Loa (eye worm) hypothetical protein 0.018 0.0435 0.0435
Onchocerca volvulus 0.0312 0.0775 0.0764
Echinococcus multilocularis carboxylesterase 5A 0.1848 0.4728 0.4715
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0312 0.0775 0.5
Schistosoma mansoni sodium/chloride dependent transporter 0.3896 1 1
Schistosoma mansoni sodium-dependent neurotransmitter transporter 0.0661 0.1673 0.1652
Plasmodium vivax hypothetical protein, conserved 0.0661 0.1673 1
Echinococcus multilocularis sodium:chloride dependent neurotransmitter 0.0661 0.1673 0.1652
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0661 0.1673 0.1652
Loa Loa (eye worm) hypothetical protein 0.3896 1 1
Loa Loa (eye worm) hypothetical protein 0.1848 0.4728 0.4728
Toxoplasma gondii hypothetical protein 0.0661 0.1673 1
Loa Loa (eye worm) hypothetical protein 0.0661 0.1673 0.1673
Brugia malayi hypothetical protein 0.0312 0.0775 0.0775
Loa Loa (eye worm) solute carrier family 6 member 4 0.3896 1 1
Brugia malayi hypothetical protein 0.0661 0.1673 0.1673
Schistosoma mansoni neuroligin 3 (S09 family) 0.0312 0.0775 0.0751
Loa Loa (eye worm) carboxylesterase 0.1848 0.4728 0.4728
Brugia malayi intermediate filament protein 0.0021 0.0025 0.0025
Schistosoma mansoni sodium/chloride dependent neurotransmitter transporter 0.0661 0.1673 0.1652
Loa Loa (eye worm) Sodium:neurotransmitter symporter family protein 0.0661 0.1673 0.1673
Onchocerca volvulus 0.0312 0.0775 0.0764
Loa Loa (eye worm) hypothetical protein 0.0312 0.0775 0.0775
Echinococcus granulosus acetylcholinesterase 0.1848 0.4728 0.4715

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.2592 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 3.9811 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 7.0795 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 100 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) 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

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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