Detailed information for compound 1384483

Basic information

Technical information
  • TDR Targets ID: 1384483
  • Name: N-[(2-methyl-1H-indol-5-yl)methyl]-4-morpholi n-4-ylsulfonylbenzamide
  • MW: 413.49 | Formula: C21H23N3O4S
  • H donors: 2 H acceptors: 3 LogP: 1.99 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)S(=O)(=O)N1CCOCC1)NCc1ccc2c(c1)cc([nH]2)C
  • InChi: 1S/C21H23N3O4S/c1-15-12-18-13-16(2-7-20(18)23-15)14-22-21(25)17-3-5-19(6-4-17)29(26,27)24-8-10-28-11-9-24/h2-7,12-13,23H,8-11,14H2,1H3,(H,22,25)
  • InChiKey: AUFDIOSKDNJKCW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(2-methyl-1H-indol-5-yl)methyl]-4-morpholinosulfonyl-benzamide
  • N-[(2-methyl-1H-indol-5-yl)methyl]-4-morpholinosulfonylbenzamide
  • N-[(2-methyl-1H-indol-5-yl)methyl]-4-morpholin-4-ylsulfonyl-benzamide
  • MLS000686064
  • ZINC04138124
  • MLS000102124
  • SMR000017174

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Plasmodium falciparum plasmepsin VI 0.0127 0.1638 0.4573
Toxoplasma gondii aspartyl protease ASP3 0.0221 0.3583 1
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0127 0.1638 0.5
Plasmodium vivax aspartyl protease, putative 0.0221 0.3583 1
Plasmodium falciparum plasmepsin IX 0.0221 0.3583 1
Plasmodium falciparum plasmepsin I 0.0127 0.1638 0.4573
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0127 0.1638 0.4573
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0127 0.1638 0.1638
Toxoplasma gondii aspartyl protease ASP1 0.0127 0.1638 0.4573
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0127 0.1638 0.5
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0127 0.1638 1
Onchocerca volvulus 0.0049 0 0.5
Brugia malayi Pepsin A precursor 0.0049 0 0.5
Brugia malayi aspartic protease BmAsp-1, identical 0.0049 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0127 0.1638 1
Plasmodium vivax aspartyl proteinase, putative 0.0127 0.1638 0.4573
Plasmodium falciparum plasmepsin II 0.0127 0.1638 0.4573
Plasmodium falciparum plasmepsin X 0.0221 0.3583 1
Plasmodium falciparum plasmepsin IV 0.0127 0.1638 0.4573
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0127 0.1638 0.5
Brugia malayi hypothetical protein 0.0049 0 0.5
Brugia malayi hypothetical protein 0.0049 0 0.5
Plasmodium vivax aspartyl protease, putative 0.0221 0.3583 1
Brugia malayi Eukaryotic aspartyl protease family protein 0.0049 0 0.5
Brugia malayi aspartic protease BmAsp-2, identical 0.0049 0 0.5
Onchocerca volvulus 0.0049 0 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0529 1 1
Plasmodium vivax plasmepsin IV, putative 0.0127 0.1638 0.4573

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 66 uM PUBCHEM_BIOASSAY: Dose-response secondary confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay using Cy5 labeled peptide. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 66 uM PUBCHEM_BIOASSAY: Dose-response confirmation of microRNA-mediated mRNA deacetylation inhibitors by fluorescence polarization assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 0.2239 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 9.285 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) 13.1154 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) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] 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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