Detailed information for compound 831672

Basic information

Technical information
  • TDR Targets ID: 831672
  • Name: 4-[5-[(4-ethoxyphenyl)-propylsulfamoyl]-2,3-d ihydroindol-1-yl]-4-oxobutanoic acid
  • MW: 460.543 | Formula: C23H28N2O6S
  • H donors: 1 H acceptors: 5 LogP: 2.68 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCN(S(=O)(=O)c1ccc2c(c1)CCN2C(=O)CCC(=O)O)c1ccc(cc1)OCC
  • InChi: 1S/C23H28N2O6S/c1-3-14-25(18-5-7-19(8-6-18)31-4-2)32(29,30)20-9-10-21-17(16-20)13-15-24(21)22(26)11-12-23(27)28/h5-10,16H,3-4,11-15H2,1-2H3,(H,27,28)
  • InChiKey: JWJHASGBDDCIPN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-[5-[(4-ethoxyphenyl)-propyl-sulfamoyl]indolin-1-yl]-4-oxo-butanoic acid
  • 4-[5-[(4-ethoxyphenyl)-propylsulfamoyl]-1-indolinyl]-4-oxobutanoic acid
  • 4-[5-[(4-ethoxyphenyl)-propyl-sulfamoyl]indolin-1-yl]-4-keto-butyric acid
  • 4-[5-[(4-ethoxyphenyl)-propyl-sulfamoyl]-2,3-dihydroindol-1-yl]-4-oxo-butanoic acid
  • MLS000877184
  • 4-(5-{[(4-ethoxyphenyl)(propyl)amino]sulfonyl}-2,3-dihydro-1H-indol-1-yl)-4-oxobutanoic acid
  • MLS000092477
  • SMR000028027

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens breast cancer 1, early onset 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
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Brugia malayi 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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi topoisomerase 0.0012 0.0038 0.0154
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0032 0.041 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0032 0.041 1
Trypanosoma brucei prostaglandin f synthase 0.0032 0.041 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0032 0.041 0.0373
Echinococcus multilocularis aldo keto reductase 0.0032 0.041 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0038 0.0154
Schistosoma mansoni aldo-keto reductase 0.0032 0.041 1
Echinococcus granulosus aldo keto reductase 0.0032 0.041 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.041 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.041 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.041 1
Brugia malayi Pax transcription activation domain interacting protein 0.0012 0.0038 0.0154
Plasmodium falciparum replication factor C subunit 1, putative 0.0012 0.0038 0.5
Echinococcus multilocularis aldo keto reductase 0.0032 0.041 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.041 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.041 1
Entamoeba histolytica aldose reductase, putative 0.0032 0.041 1
Loa Loa (eye worm) oxidoreductase 0.0032 0.041 0.1674
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.041 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.041 1
Onchocerca volvulus 0.0032 0.041 1
Echinococcus granulosus aldehyde reductase 0.0023 0.0239 0.5839
Echinococcus multilocularis aldo keto reductase 0.0032 0.041 1
Onchocerca volvulus 0.0032 0.041 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.041 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0032 0.041 1
Onchocerca volvulus 0.0032 0.041 1
Echinococcus multilocularis replication factor c subunit 1 0.0012 0.0038 0.0918
Trypanosoma cruzi aldo/keto reductase, putative 0.0032 0.041 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0038 0.0154
Loa Loa (eye worm) oxidoreductase 0.0032 0.041 0.1674
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.041 1
Echinococcus granulosus aldo keto reductase 0.0032 0.041 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0032 0.041 0.1674
Mycobacterium ulcerans isocitrate lyase Icl 0.0559 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.041 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.041 1
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.0012 0.0038 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0038 0.0154
Schistosoma mansoni chromosome transmission fidelity factor 0.0012 0.0038 0.0918
Mycobacterium tuberculosis Probable isocitrate lyase AceAa [first part] (isocitrase) (isocitratase) (Icl) 0.0559 1 1
Schistosoma mansoni aldo-keto reductase 0.0032 0.041 1
Brugia malayi MH2 domain containing protein 0.0144 0.2446 1
Loa Loa (eye worm) oxidoreductase 0.0032 0.041 0.1674
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.041 1
Entamoeba histolytica aldose reductase, putative 0.0032 0.041 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.041 1
Echinococcus granulosus aldo keto reductase 0.0032 0.041 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.041 1
Echinococcus granulosus hypothetical protein 0.0032 0.041 1
Echinococcus granulosus replication factor c subunit 1 0.0012 0.0038 0.0918
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.041 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.041 1
Mycobacterium leprae Isocitrate lyase 0.0262 0.4592 0.4572
Leishmania major prostaglandin f synthase, putative 0.0032 0.041 0.5
Echinococcus granulosus nibrin 0.0012 0.0038 0.0918
Brugia malayi DKFZp564C0469 protein 0.0012 0.0038 0.0154
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.041 1
Brugia malayi hypothetical protein 0.0012 0.0038 0.0154
Mycobacterium ulcerans isocitrate lyase AceAb 0.0559 1 1
Trypanosoma cruzi aldo-keto reductase 0.0032 0.041 1
Trypanosoma brucei aldo-keto reductase, putative 0.0032 0.041 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.041 1
Schistosoma mansoni topbp1 0.0012 0.0038 0.0918
Brugia malayi hypothetical protein 0.0012 0.0038 0.0154
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0032 0.041 0.1674
Onchocerca volvulus 0.0032 0.041 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.041 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.041 1
Giardia lamblia Aldose reductase 0.0032 0.041 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0032 0.041 1
Loa Loa (eye worm) oxidoreductase 0.0032 0.041 0.1674
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.041 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0032 0.041 0.1674
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.041 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0032 0.041 0.5
Trichomonas vaginalis aldo/keto reductase, putative 0.0032 0.041 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.041 1
Toxoplasma gondii aldose reductase, putative 0.0032 0.041 1
Mycobacterium ulcerans oxidoreductase 0.0032 0.041 0.0373
Giardia lamblia Aldose reductase 0.0032 0.041 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.041 1
Plasmodium vivax replication factor C subunit 1, putative 0.0012 0.0038 0.5
Mycobacterium leprae Conserved hypothetical protein 0.0023 0.0239 0.0202
Schistosoma mansoni DNA ligase IV 0.0012 0.0038 0.0918
Leishmania major aldo-keto reductase-like protein 0.0032 0.041 0.5
Mycobacterium tuberculosis Isocitrate lyase Icl (isocitrase) (isocitratase) 0.0559 1 1
Entamoeba histolytica aldose reductase, putative 0.0032 0.041 1
Loa Loa (eye worm) oxidoreductase 0.0032 0.041 0.1674
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.2446 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.041 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.041 1
Schistosoma mansoni topbp1 0.0012 0.0038 0.0918
Loa Loa (eye worm) hypothetical protein 0.0012 0.0038 0.0154
Onchocerca volvulus 0.0032 0.041 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0038 0.0154
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.041 1
Mycobacterium tuberculosis Probable isocitrate lyase AceAb [second part] (isocitrase) (isocitratase) (Icl) 0.0559 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.041 1
Schistosoma mansoni pol-related 0.0032 0.041 1
Echinococcus multilocularis aldo keto reductase 0.0032 0.041 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0032 0.041 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.041 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.041 0.1674
Echinococcus multilocularis nibrin 0.0012 0.0038 0.0918
Echinococcus multilocularis aldehyde reductase 0.0023 0.0239 0.5839
Trichomonas vaginalis aldo-keto reductase, putative 0.0032 0.041 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0032 0.041 0.1674
Trichomonas vaginalis aldo/keto reductase, putative 0.0032 0.041 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.2446 1
Treponema pallidum DNA ligase (lig) 0.0012 0.0038 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.0038 0.0154
Trichomonas vaginalis aldo/keto reductase, putative 0.0032 0.041 1
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.0012 0.0038 0.0154
Chlamydia trachomatis DNA ligase 0.0012 0.0038 0.5
Onchocerca volvulus 0.0032 0.041 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0032 0.041 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.2589 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) 5.6234 uM PubChem BioAssay. qHTS Assay to Identify Small Molecule Activators of BRCA1 Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 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
Potency (functional) = 56.2341 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) = 56.2341 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

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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