Detailed information for compound 1359120

Basic information

Technical information
  • TDR Targets ID: 1359120
  • Name: N-butyl-2-oxo-N-(phenylmethyl)-3H-1,3-benzoxa zole-6-sulfonamide
  • MW: 360.427 | Formula: C18H20N2O4S
  • H donors: 1 H acceptors: 4 LogP: 3.63 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCN(S(=O)(=O)c1ccc2c(c1)oc(n2)O)Cc1ccccc1
  • InChi: 1S/C18H20N2O4S/c1-2-3-11-20(13-14-7-5-4-6-8-14)25(22,23)15-9-10-16-17(12-15)24-18(21)19-16/h4-10,12H,2-3,11,13H2,1H3,(H,19,21)
  • InChiKey: MXXUVGGSPHUKDW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(benzyl)-N-butyl-2-keto-3H-1,3-benzoxazole-6-sulfonamide
  • 2-Oxo-2,3-dihydro-benzooxazole-6-sulfonic acid benzyl-butyl-amide
  • MLS000550995
  • SMR000145123
  • ZINC06635433

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative 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
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor 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
Candida albicans Mitochondrial 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Toxoplasma gondii aldehyde dehydrogenase 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
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative 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 MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
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
Neospora caninum hypothetical protein 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
Candida albicans Mitochondrial 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 mansoni aldehyde dehydrogenase 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
Candida albicans 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
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %
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
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0435 0.0949 0.1676
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1223 0.3518 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1223 0.3518 0.5531
Leishmania major acetyl-CoA carboxylase, putative 0.3211 1 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0435 0.0949 0.1676
Brugia malayi Carboxyl transferase domain containing protein 0.3099 0.9633 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1223 0.3518 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0548 0.1315 0.5
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1223 0.3518 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1223 0.3518 0.3226
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1223 0.3518 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1223 0.3518 0.3226
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0435 0.0949 0.0541
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0435 0.0949 0.1676
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1223 0.3518 0.3226
Trypanosoma brucei acetyl-CoA carboxylase 0.3211 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1223 0.3518 0.5531
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1223 0.3518 0.2839
Toxoplasma gondii pyruvate carboxylase 0.1223 0.3518 0.3226
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1223 0.3518 1
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0435 0.0949 0.0541
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0435 0.0949 0.0927
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1223 0.3518 1
Leishmania major carboxylase, putative 0.1223 0.3518 0.3226
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1223 0.3518 0.3226
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0548 0.1315 0.5
Trypanosoma brucei unspecified product 0.0804 0.2152 0.1798
Mycobacterium ulcerans pyruvate carboxylase 0.1223 0.3518 1
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2324 0.7107 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.1988 0.6012 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0435 0.0949 0.1676
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0435 0.0949 0.1676
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0435 0.0949 0.1676
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0435 0.0949 0.0927
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2324 0.7107 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0435 0.0949 0.1676
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0435 0.0949 0.0541
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0435 0.0949 0.0541
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1223 0.3518 0.2839
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1223 0.3518 0.3226
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0435 0.0949 0.0927
Schistosoma mansoni pyruvate carboxylase 0.1223 0.3518 0.3226
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.3211 1 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.3211 1 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.3099 0.9633 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.3211 1 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0435 0.0949 0.0541
Chlamydia trachomatis biotin carboxylase 0.1111 0.3151 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1223 0.3518 1
Schistosoma mansoni acetyl-CoA carboxylase 0.3211 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 5.0119 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) 15.8489 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) 19.9526 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: Counterscreen qHTS for Inhibitors of Tau Fibril Formation, Fluorescence Polarization. This assay monitors tau fibrillation by fluorescence polarization (FP) of Alexa 594-labeled K18 P301L, which does not fibrillize readily but incorporates into growing filaments of unlabeled tau. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] 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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