Detailed information for compound 422412

Basic information

Technical information
  • TDR Targets ID: 422412
  • Name: (3R)-N-[(4R)-7-[(cyclobutylamino)methyl]-3,4- dihydro-2H-chromen-4-yl]-3-(4-fluorophenyl)-3 -[[3-(trifluoromethyl)phenyl]sulfonylamino]pr opanamide
  • MW: 605.643 | Formula: C30H31F4N3O4S
  • H donors: 3 H acceptors: 3 LogP: 4.56 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(C[C@H](c1ccc(cc1)F)NS(=O)(=O)c1cccc(c1)C(F)(F)F)N[C@@H]1CCOc2c1ccc(c2)CNC1CCC1
  • InChi: 1S/C30H31F4N3O4S/c31-22-10-8-20(9-11-22)27(37-42(39,40)24-6-1-3-21(16-24)30(32,33)34)17-29(38)36-26-13-14-41-28-15-19(7-12-25(26)28)18-35-23-4-2-5-23/h1,3,6-12,15-16,23,26-27,35,37H,2,4-5,13-14,17-18H2,(H,36,38)/t26-,27-/m1/s1
  • InChiKey: NSDUYSBJPXNBES-KAYWLYCHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3R)-N-[(4R)-7-[(cyclobutylamino)methyl]chroman-4-yl]-3-(4-fluorophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
  • (3R)-N-[(4R)-7-[(cyclobutylamino)methyl]-3,4-dihydro-2H-1-benzopyran-4-yl]-3-(4-fluorophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide
  • (3R)-N-[(4R)-7-[(cyclobutylamino)methyl]chroman-4-yl]-3-(4-fluorophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propionamide
  • (3R)-N-[(4R)-7-[(cyclobutylamino)methyl]-4-chromanyl]-3-(4-fluorophenyl)-3-[[3-(trifluoromethyl)phenyl]sulfonylamino]propanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens bradykinin receptor B1 Starlite/ChEMBL 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
Treponema pallidum cell division protein (ftsJ) 0.0008 0.5 0.5
Trichomonas vaginalis ribosomal RNA methyltransferase, putative 0.0008 0.5 0.5
Echinococcus granulosus putative ribosomal RNA methyltransferase/cell division FtsJ protein 0.0008 0.5 0.5
Trypanosoma brucei 2'-O-ribose RNA methyltransferase SPB1 homolog 0.0008 0.5 0.5
Echinococcus granulosus rrna methyltransferase 3 0.0008 0.5 0.5
Onchocerca volvulus Putative ribosomal RNA methyltransferase 0.0008 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0008 0.5 0.5
Schistosoma mansoni cell division protein ftsj 0.0008 0.5 0.5
Toxoplasma gondii ribosomal RNA methyltransferase (FtsJ) family protein 0.0008 0.5 0.5
Loa Loa (eye worm) ribosomal RNA methyltransferase 0.0008 0.5 0.5
Echinococcus multilocularis ribosomal RNA large subunit methyltransferase 0.0008 0.5 0.5
Plasmodium vivax FtsJ-like methyltransferase, putative 0.0008 0.5 0.5
Giardia lamblia FtsJ cell division protein, putative 0.0008 0.5 0.5
Brugia malayi ribosomal RNA methyltransferase 0.0008 0.5 0.5
Entamoeba histolytica ribosomal RNA methyltransferase, putative 0.0008 0.5 0.5
Schistosoma mansoni ribosomal RNA methyltransferase 0.0008 0.5 0.5
Toxoplasma gondii ribosomal RNA large subunit methyltransferase J protein 0.0008 0.5 0.5
Plasmodium falciparum ribosomal RNA methyltransferase, putative 0.0008 0.5 0.5
Echinococcus multilocularis rrna methyltransferase 3 0.0008 0.5 0.5
Plasmodium falciparum large subunit rRNA methyltransferase, putative 0.0008 0.5 0.5
Plasmodium vivax ribosomal RNA large subunit methyltransferase J, putative 0.0008 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 46.2 nM Antagonist activity at human bradykinin B1 receptor expressed in CHOD cells ChEMBL. 17408249
Ki (binding) = 10 nM Displacement of [3H]DAK from human bradykinin B1 receptor expressed in CHOD cells ChEMBL. 17408249

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

1 literature reference was collected for this gene.

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