Detailed information for compound 1440193

Basic information

Technical information
  • TDR Targets ID: 1440193
  • Name: 5-(diethylsulfamoyl)-3-methyl-1-benzofuran-2- carboxylic acid
  • MW: 311.353 | Formula: C14H17NO5S
  • H donors: 1 H acceptors: 4 LogP: 2.43 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(S(=O)(=O)c1ccc2c(c1)c(C)c(o2)C(=O)O)CC
  • InChi: 1S/C14H17NO5S/c1-4-15(5-2)21(18,19)10-6-7-12-11(8-10)9(3)13(20-12)14(16)17/h6-8H,4-5H2,1-3H3,(H,16,17)
  • InChiKey: OTZHXCCMICWGTF-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-(diethylsulfamoyl)-3-methyl-benzofuran-2-carboxylic acid
  • 5-(diethylsulfamoyl)-3-methyl-2-benzofurancarboxylic acid
  • 5-[(diethylamino)sulfonyl]-3-methyl-1-benzofuran-2-carboxylic acid
  • MLS000047644
  • SMR000033654
  • EU-0097087
  • IDI1_029909
  • ChemDiv3_014111

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxyprostaglandin dehydrogenase 15-(NAD) Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Giardia intestinalis Putative fructose-1,6-bisphosphate aldolase Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Treponema pallidum fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Trichomonas vaginalis fructose-bisphosphate aldolase, putative Get druggable targets OG5_129214 All targets in OG5_129214
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus neuropeptide receptor A26 Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Giardia lamblia Fructose-bisphosphate aldolase Get druggable targets OG5_129214 All targets in OG5_129214
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.5 %
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 25.8 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Mycobacterium ulcerans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 361 aa 26.9 %
Plasmodium falciparum steroid dehydrogenase, putative hydroxyprostaglandin dehydrogenase 15-(NAD) 266 aa 216 aa 22.2 %
Candida albicans fructose-bisphosphate aldolase Putative fructose-1,6-bisphosphate aldolase   323 aa 358 aa 22.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.5892 0.5
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0172 0.2283 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5892 0.5
Giardia lamblia Fructose-bisphosphate aldolase 0.0353 0.5892 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5892 0.5
Echinococcus granulosus acetylcholinesterase 0.0215 0.3138 0.051
Loa Loa (eye worm) hypothetical protein 0.0215 0.3138 0.2077
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0215 0.3138 1
Brugia malayi Carboxylesterase family protein 0.0215 0.3138 0.6904
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5892 0.5
Loa Loa (eye worm) carboxylesterase 0.0215 0.3138 0.2077
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5892 0.5
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.4545 0.2456
Echinococcus multilocularis acetylcholinesterase 0.0215 0.3138 0.051
Echinococcus granulosus acetylcholinesterase 0.0215 0.3138 0.051
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5892 0.5
Treponema pallidum fructose-bisphosphate aldolase 0.0353 0.5892 0.5
Echinococcus multilocularis acetylcholinesterase 0.0215 0.3138 0.051
Echinococcus granulosus carboxylesterase 5A 0.0215 0.3138 0.051
Onchocerca volvulus 0.0114 0.1111 1
Loa Loa (eye worm) hypothetical protein 0.0286 0.4545 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0353 0.5892 0.5
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0172 0.2283 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5892 0.5
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.2769 0.6093
Echinococcus multilocularis carboxylesterase 5A 0.0215 0.3138 0.051
Loa Loa (eye worm) hypothetical protein 0.0215 0.3138 0.2077
Brugia malayi Carboxylesterase family protein 0.0215 0.3138 0.6904
Schistosoma mansoni alpha-glucosidase 0.0169 0.2221 0.7079
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.2221 0.7079
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5892 0.5
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.4545 0.2456
Loa Loa (eye worm) acetylcholinesterase 1 0.0215 0.3138 0.2077
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0172 0.2283 0.5
Brugia malayi hypothetical protein 0.0286 0.4545 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0353 0.5892 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0032 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.5012 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 1.4125 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 5.6234 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) 11.6891 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) = 17.7407 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Fructose-1,6-bisphosphate Aldolase from Giardia Lamblia. (Class of assay: confirmatory) [Related pubchem assays: 2472, 2464 ] ChEMBL. No reference
Potency (functional) = 17.7828 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. qHTS of Trypanosoma Brucei Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23
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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