Detailed information for compound 1449377

Basic information

Technical information
  • TDR Targets ID: 1449377
  • Name: 4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)m ethyl]-1-methylpyrrole-2-carboxamide
  • MW: 405.511 | Formula: C20H27N3O4S
  • H donors: 1 H acceptors: 3 LogP: 2.09 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)CNC(=O)c1cc(cn1C)S(=O)(=O)N1CCCCCC1
  • InChi: 1S/C20H27N3O4S/c1-22-15-18(28(25,26)23-10-5-3-4-6-11-23)13-19(22)20(24)21-14-16-8-7-9-17(12-16)27-2/h7-9,12-13,15H,3-6,10-11,14H2,1-2H3,(H,21,24)
  • InChiKey: XIDDHXRGXPESGJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(azepan-1-ylsulfonyl)-N-[(3-methoxyphenyl)methyl]-1-methyl-pyrrole-2-carboxamide
  • 4-(1-azepanylsulfonyl)-N-[(3-methoxyphenyl)methyl]-1-methyl-2-pyrrolecarboxamide
  • 4-(azepan-1-ylsulfonyl)-N-(3-methoxybenzyl)-1-methyl-pyrrole-2-carboxamide
  • G636-2494
  • NCGC00132443-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain 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
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni ferritin 0.001 0.5 0.5
Treponema pallidum bacterioferrin (TpF1) 0.001 0.5 0.5
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0.5 0.5
Schistosoma mansoni ferritin 0.001 0.5 0.5
Echinococcus multilocularis ferritin 0.001 0.5 0.5
Schistosoma mansoni ferritin light chain 0.001 0.5 0.5
Echinococcus granulosus ferritin 0.001 0.5 0.5
Trichomonas vaginalis ferritin, putative 0.001 0.5 0.5
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0.5 0.5
Schistosoma mansoni ferritin 0.001 0.5 0.5
Schistosoma mansoni apoferritin-2 0.001 0.5 0.5
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0.5 0.5
Echinococcus multilocularis expressed protein 0.001 0.5 0.5
Wolbachia endosymbiont of Brugia malayi bacterioferritin/cytochrome b1 0.001 0.5 0.5
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0.5 0.5
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0.5 0.5
Schistosoma mansoni ferritin 0.001 0.5 0.5
Schistosoma mansoni apoferritin-2 0.001 0.5 0.5
Schistosoma mansoni ferritin light chain 0.001 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) = 0.7943 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 100 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) 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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