Detailed information for compound 1196649

Basic information

Technical information
  • TDR Targets ID: 1196649
  • Name: 4-ethoxy-N-[[1-(4-methylbenzoyl)-2,3-dihydroi ndol-5-yl]methyl]benzenesulfonamide
  • MW: 450.55 | Formula: C25H26N2O4S
  • H donors: 1 H acceptors: 3 LogP: 4.14 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)S(=O)(=O)NCc1ccc2c(c1)CCN2C(=O)c1ccc(cc1)C
  • InChi: 1S/C25H26N2O4S/c1-3-31-22-9-11-23(12-10-22)32(29,30)26-17-19-6-13-24-21(16-19)14-15-27(24)25(28)20-7-4-18(2)5-8-20/h4-13,16,26H,3,14-15,17H2,1-2H3
  • InChiKey: DCLZGNYOMSGLOM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-ethoxy-N-[[1-(4-methylbenzoyl)indolin-5-yl]methyl]benzenesulfonamide
  • 4-ethoxy-N-[[1-[(4-methylphenyl)-oxomethyl]-5-indolinyl]methyl]benzenesulfonamide
  • 4-ethoxy-N-[[1-(4-methylphenyl)carbonyl-2,3-dihydroindol-5-yl]methyl]benzenesulfonamide
  • G810-0267
  • NCGC00134495-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lamin A/C Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis lamin Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus lamin Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus granulosus cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma mansoni lamin Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Lamin-C, putative Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum ko:K07611 lamin, putative Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma mansoni intermediate filament proteins Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament tail domain-containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis musashi Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum expressed protein Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis lamin dm0 Get druggable targets OG5_128723 All targets in OG5_128723
Brugia malayi Intermediate filament tail domain containing protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128723 All targets in OG5_128723
Schistosoma japonicum Intermediate filament protein ifa-1, putative Get druggable targets OG5_128723 All targets in OG5_128723
Echinococcus multilocularis cytoplasmic intermediate filament protein Get druggable targets OG5_128723 All targets in OG5_128723
Onchocerca volvulus Get druggable targets OG5_128723 All targets in OG5_128723
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum pyruvate carboxylase subunit B 0.0045 0.0217 0.5
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0174 0.1236 0.1985
Echinococcus multilocularis microtubule associated protein 2 0.0772 0.5956 0.5947
Trypanosoma brucei 2-oxoglutarate dehydrogenase E2 component, putative 0.0045 0.0217 0.0196
Schistosoma mansoni lamin 0.0033 0.0119 0.0098
Chlamydia trachomatis acetyl-coenzyme A carboxylase carboxyl transferase subunit beta 0.0174 0.1236 0.3233
Trypanosoma brucei acetyl-CoA carboxylase 0.1284 1 1
Schistosoma mansoni dihydrolipoamide S-acetyltransferase 0.0045 0.0217 0.0196
Leishmania major dihydrolipoamide branched chain transacylase, putative 0.0045 0.0217 0.0196
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0489 0.3724 0.371
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0174 0.1236 0.1217
Chlamydia trachomatis biotin carboxylase 0.0444 0.3369 1
Trypanosoma cruzi glutamine dependent carbamoyl-phosphate synthase, putative 0.0111 0.0735 0.1166
Toxoplasma gondii FATC domain-containing protein 0.0028 0.0082 0.006
Trypanosoma cruzi glutamine-dependent carbamoyl-phosphate synthetase, putative 0.0111 0.0735 0.1166
Echinococcus granulosus Biotin lipoyl attachment 0.0045 0.0217 0.0196
Toxoplasma gondii dihydrolipoyllysine-residue succinyltransferase component of oxoglutarate dehydrogenase 0.0045 0.0217 0.0196
Plasmodium vivax carbamoyl phosphate synthetase, putative 0.0111 0.0735 0.0742
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0489 0.3724 1
Mycobacterium ulcerans carbamoyl phosphate synthase large subunit 0.0111 0.0735 0.1476
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0174 0.1236 0.1217
Loa Loa (eye worm) hypothetical protein 0.0032 0.0115 0.0119
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0929 0.7199 1
Trypanosoma brucei glutamine hydrolysing (not ammonia-dependent) carbomoyl phosphate synthase, putative 0.0111 0.0735 0.0715
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0489 0.3724 0.371
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0489 0.3724 0.371
Schistosoma mansoni dihydrolipoamide succinyltransferase component of 2-oxoglutarate dehydrogenase 0.0045 0.0217 0.0196
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0111 0.0735 0.0715
Brugia malayi Lipoamide acyltransferase component of branched-chain alpha-keto aciddehydrogenase complex, mitochondrial precursor 0.0045 0.0217 0.0225
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0174 0.1236 0.1217
Brugia malayi MH2 domain containing protein 0.0144 0.1001 0.1038
Loa Loa (eye worm) intermediate filament protein 0.0033 0.0119 0.0124
Trypanosoma brucei dihydrolipoamide branched chain transacylase, putative 0.0045 0.0217 0.0196
Schistosoma mansoni microtubule-associated protein tau 0.0772 0.5956 0.5947
Schistosoma mansoni hypothetical protein 0.0189 0.1359 0.134
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.002 0.0022 0.0023
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0489 0.3724 0.371
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0489 0.3724 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0174 0.1236 0.2905
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.002 0.0022 0.0001
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0028 0.0082 0.0098
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0045 0.0217 0.0319
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0028 0.0082 0.0085
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0489 0.3724 0.6052
Leishmania major dihydrolipoamide acetyltransferase precursor, putative 0.0045 0.0217 0.0196
Trypanosoma brucei dihydrolipoamide acetyltransferase E2 subunit, putative 0.0045 0.0217 0.0196
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0045 0.0217 0.0319
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.1284 1 1
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0174 0.1236 0.2905
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0489 0.3724 1
Echinococcus multilocularis Biotin lipoyl attachment 0.0045 0.0217 0.0196
Trypanosoma cruzi phosphatidylinositol kinase related protein, putative 0.0024 0.0051 0.0047
Trichomonas vaginalis PIKK family atypical protein kinase 0.0028 0.0082 1
Echinococcus multilocularis lamin 0.0033 0.0119 0.0098
Leishmania major dihydrolipoamide acetyltransferase precursorlike protein 0.0045 0.0217 0.0196
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0174 0.1236 0.2905
Echinococcus granulosus lamin 0.0033 0.0119 0.0098
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.1284 1 1
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0033 0.0119 0.0124
Brugia malayi dihydrolipoamide S-acetyltransferase precursor, putative 0.0045 0.0217 0.0225
Leishmania major acetyl-CoA carboxylase, putative 0.1284 1 1
Schistosoma mansoni ataxia telangiectasia mutated (atm) 0.0028 0.0082 0.006
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0174 0.1236 0.1217
Echinococcus granulosus intermediate filament protein 0.0033 0.0119 0.0098
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0489 0.3724 1
Toxoplasma gondii 2-oxo acid dehydrogenases acyltransferase (catalytic domain) domain-containing protein 0.0045 0.0217 0.0196
Toxoplasma gondii pyruvate carboxylase 0.0489 0.3724 0.371
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0929 0.7199 1
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0219 0.1591 1
Echinococcus granulosus dihydrolipoyllysine residue succinyltransferase 0.0045 0.0217 0.0196
Echinococcus multilocularis dihydrolipoyllysine residue succinyltransferase 0.0045 0.0217 0.0196
Mycobacterium tuberculosis Probable propionyl-CoA carboxylase beta chain 5 AccD5 (pccase) (propanoyl-CoA:carbon dioxide ligase) 0.0174 0.1236 0.2905
Brugia malayi intermediate filament protein 0.0033 0.0119 0.0124
Trypanosoma brucei pyruvate dehydrogenase complex E3 binding protein, putative 0.0045 0.0217 0.0196
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0489 0.3724 1
Leishmania major 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0045 0.0217 0.0196
Echinococcus multilocularis propionyl coenzyme A carboxylase beta chain 0.0174 0.1236 0.1217
Mycobacterium leprae ACETYL/PROPIONYL-CoA CARBOXYLASE (BETA SUBUNIT) ACCD6 0.0174 0.1236 0.2905
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0174 0.1236 0.2905
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0045 0.0217 0.0196
Schistosoma mansoni hypothetical protein 0.0189 0.1359 0.134
Onchocerca volvulus 0.0033 0.0119 0.5
Echinococcus multilocularis lamin dm0 0.0033 0.0119 0.0098
Echinococcus granulosus dihydrolipoyllysine residue acetyltransferase 0.0045 0.0217 0.0196
Loa Loa (eye worm) hypothetical protein 0.0045 0.0217 0.0225
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.1001 0.1038
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0489 0.3724 1
Trypanosoma cruzi dihydrolipoamide acetyltransferase, putative 0.0045 0.0217 0.0319
Brugia malayi Intermediate filament tail domain containing protein 0.0033 0.0119 0.0124
Echinococcus granulosus microtubule associated protein 2 0.0772 0.5956 0.5947
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0174 0.1236 0.2905
Brugia malayi Dihydrolipoyllysine-residue succinyltransferase component of 2-oxoglutarate dehydrogenase complex, mitochondrial precursor, puta 0.0045 0.0217 0.0225
Loa Loa (eye worm) phosphatidylinositol 3 0.002 0.0022 0.0023
Echinococcus granulosus serine protein kinase ATM 0.0028 0.0082 0.006
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0219 0.1591 1
Toxoplasma gondii carbamoylphosphate synthetase 0.0111 0.0735 0.0715
Leishmania major carboxylase, putative 0.0489 0.3724 0.371
Schistosoma mansoni carbamoyl-phosphate synthetase 0.0111 0.0735 0.0715
Loa Loa (eye worm) hypothetical protein 0.0033 0.0119 0.0124
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0489 0.3724 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.1284 1 1
Wolbachia endosymbiont of Brugia malayi carbamoyl phosphate synthase large subunit 0.0111 0.0735 0.1476
Leishmania major carbamoyl-phosphate synthase, putative 0.0111 0.0735 0.0715
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.1239 0.9645 1
Mycobacterium leprae Probable propionyl-CoA carboxylase beta chain 5 AccD5 (PCCASE) (PROPANOYL-COA:CARBON DIOXIDE LIGASE) 0.0174 0.1236 0.2905
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.1001 0.1038
Mycobacterium leprae Probable propyonyl-CoA carboxylase beta chain 4 AccD4 (Pccase) 0.0174 0.1236 0.2905
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0045 0.0217 0.0319
Echinococcus multilocularis musashi 0.0033 0.0119 0.0098
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.002 0.0022 0.0023
Trypanosoma cruzi acetyl-CoA carboxylase 0.0795 0.6138 1
Trypanosoma brucei unspecified product 0.0321 0.2401 0.2384
Loa Loa (eye worm) phosphatidylinositol 3 0.002 0.0022 0.0023
Mycobacterium tuberculosis Acetyl/propionyl-CoA carboxylase (beta subunit) AccD6 0.0174 0.1236 0.2905
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0174 0.1236 0.1985
Toxoplasma gondii biotin-requiring enzyme domain-containing protein 0.0045 0.0217 0.0196
Mycobacterium ulcerans pyruvate carboxylase 0.0489 0.3724 1
Loa Loa (eye worm) hypothetical protein 0.0024 0.0051 0.0053
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0489 0.3724 0.371
Trypanosoma cruzi 2-oxoglutarate dehydrogenase, E2 component, dihydrolipoamide succinyltransferase, putative 0.0045 0.0217 0.0319
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0489 0.3724 0.6052
Loa Loa (eye worm) hypothetical protein 0.0045 0.0217 0.0225
Echinococcus multilocularis serine protein kinase ATM 0.0028 0.0082 0.006
Plasmodium falciparum carbamoyl phosphate synthetase 0.0111 0.0735 0.0742
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0174 0.1236 0.1985
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0489 0.3724 0.371
Trypanosoma cruzi dihydrolipoamide acetyltransferase precursor, putative 0.0045 0.0217 0.0319
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0174 0.1236 0.2905
Schistosoma mansoni pyruvate carboxylase 0.0489 0.3724 0.371
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0489 0.3724 0.371
Schistosoma mansoni lamin 0.0033 0.0119 0.0098
Schistosoma mansoni aspartate carbamoyltransferase 0.0111 0.0735 0.0715
Schistosoma mansoni intermediate filament proteins 0.0033 0.0119 0.0098
Echinococcus multilocularis dihydrolipoyllysine residue acetyltransferase 0.0045 0.0217 0.0196
Echinococcus granulosus geminin 0.0189 0.1359 0.134
Brugia malayi Carboxyl transferase domain containing protein 0.1239 0.9645 1
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0174 0.1236 0.2905
Loa Loa (eye worm) hypothetical protein 0.0045 0.0217 0.0225
Schistosoma mansoni acetyl-CoA carboxylase 0.1284 1 1
Trypanosoma brucei phosphatidylinositol kinase related protein, putative 0.0028 0.0082 0.006
Echinococcus granulosus propionyl coenzyme A carboxylase beta chain 0.0174 0.1236 0.1217
Onchocerca volvulus 0.0033 0.0119 0.5
Echinococcus multilocularis geminin 0.0189 0.1359 0.134
Toxoplasma gondii dihydrolipoamide acyltransferase, putative 0.0045 0.0217 0.0196
Entamoeba histolytica hypothetical protein 0.0028 0.0082 0.038
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E2 0.0045 0.0217 0.0196
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0174 0.1236 0.1217
Trypanosoma cruzi dihydrolipoamide branched chain transacylase, putative 0.0045 0.0217 0.0319
Echinococcus granulosus lamin dm0 0.0033 0.0119 0.0098
Schistosoma mansoni dihydrolipoamide acetyltransferase component of pyruvate dehydrogenase 0.0045 0.0217 0.0196

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 7.0795 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) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 12.5893 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) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
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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