Detailed information for compound 1411880

Basic information

Technical information
  • TDR Targets ID: 1411880
  • Name: ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-1- (4-methylphenyl)-7-(2-oxopropyl)indole-3-carb oxylate
  • MW: 474.344 | Formula: C23H24BrNO5
  • H donors: 1 H acceptors: 3 LogP: 4.57 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)c1c(C)n(c2c1c(O)c(OC)c(c2CC(=O)C)Br)c1ccc(cc1)C
  • InChi: 1S/C23H24BrNO5/c1-6-30-23(28)17-14(4)25(15-9-7-12(2)8-10-15)20-16(11-13(3)26)19(24)22(29-5)21(27)18(17)20/h7-10,27H,6,11H2,1-5H3
  • InChiKey: AJMKMNNPRYQYGQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl 7-acetonyl-6-bromo-4-hydroxy-5-methoxy-2-methyl-1-(4-methylphenyl)indole-3-carboxylate
  • 7-acetonyl-6-bromo-4-hydroxy-5-methoxy-2-methyl-1-(4-methylphenyl)-3-indolecarboxylic acid ethyl ester
  • 7-acetonyl-6-bromo-4-hydroxy-5-methoxy-2-methyl-1-(4-methylphenyl)indole-3-carboxylic acid ethyl ester
  • ethyl 6-bromo-4-hydroxy-5-methoxy-2-methyl-1-(4-methylphenyl)-7-(2-oxopropyl)-1H-indole-3-carboxylate
  • AH-262/34228003
  • MLS000541081
  • SMR000162017

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references
Homo sapiens neuropeptide S receptor 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis neuropeptide receptor A26 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
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], 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 japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Get druggable targets OG5_136011 All targets in OG5_136011
Candida albicans hypothetical protein 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
Echinococcus multilocularis neuropeptide s receptor Get druggable targets OG5_136011 All targets in OG5_136011
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose 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
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
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 0.3038 0.3038
Brugia malayi Glycosyl hydrolases family 31 protein 0.0197 0.3038 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0092 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0092 1
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.0092 1
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0558 0.9995 0.9995
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 0.3038 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0092 1
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.0092 0.0092
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0092 1
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.0092 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.2511 1
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.0092 1
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0092 0.0305
Onchocerca volvulus 0.0114 0.1442 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0092 1
Schistosoma mansoni alpha glucosidase 0.0044 0.0092 0.0366
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.0092 0.0305
Trypanosoma cruzi hypothetical protein, conserved 0.0195 0.3009 1
Echinococcus granulosus DNA dependent protein kinase catalytic subunit 0.0558 0.9995 0.9995
Echinococcus granulosus neuropeptide receptor A26 0.0558 1 1
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.0092 0.0291
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.0092 0.0302
Trypanosoma brucei glucosidase, putative 0.0044 0.0092 1
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.0092 1
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.0092 1
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0092 1
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.0092 0.0302
Echinococcus multilocularis neuropeptide receptor A26 0.0558 1 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.3038 0.3038
Leishmania major hypothetical protein, conserved 0.0203 0.3153 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 0.3038 0.3038
Echinococcus multilocularis neuropeptide s receptor 0.0558 1 1
Schistosoma mansoni alpha-glucosidase 0.0169 0.2511 1
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.0092 0.0092
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.0092 1
Giardia lamblia GTOR 0.0039 0 0.5

Activities

Activity type Activity value Assay description Source Reference
AbsAC40_uM (functional) > 26 uM PUBCHEM_BIOASSAY: Sustained Induction of HSF-1 Measured in Cell-Based System Using Plate Reader - 2038-07_Activator_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) > 260 uM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Assay for Antagonists of the Neuropeptide S Receptor: cAMP Signal Transduction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 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) = 11.2202 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

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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