Detailed information for compound 348266

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 447.569 | Formula: C27H33N3O3
  • H donors: 2 H acceptors: 3 LogP: 4.92 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@@H]([C@H]1CCCN1Cc1cccc(c1)[N+](=O)[O-])CNC(Cc1ccc2c(c1)cccc2)(C)C
  • InChi: 1S/C27H33N3O3/c1-27(2,17-20-12-13-22-8-3-4-9-23(22)15-20)28-18-26(31)25-11-6-14-29(25)19-21-7-5-10-24(16-21)30(32)33/h3-5,7-10,12-13,15-16,25-26,28,31H,6,11,14,17-19H2,1-2H3/t25-,26-/m1/s1
  • InChiKey: BUYMPOCSZLJXOY-CLJLJLNGSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens calcium-sensing receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum Metabotropic glutamate receptor 7 precursor, putative Get druggable targets OG5_127276 All targets in OG5_127276
Schistosoma japonicum Metabotropic glutamate receptor 7 precursor, putative Get druggable targets OG5_127276 All targets in OG5_127276
Schistosoma mansoni metabotropic glutamate receptor Get druggable targets OG5_127276 All targets in OG5_127276

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
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.0588 0.8113 1
Onchocerca volvulus 0.0212 0.2181 0.2181
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0527 0.714 1
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.0234 0.2525 0.058
Brugia malayi Protein kinase domain containing protein 0.0212 0.2181 0.2181
Loa Loa (eye worm) hypothetical protein 0.0212 0.2181 0.2181
Loa Loa (eye worm) hypothetical protein 0.0588 0.8113 0.8113
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0212 0.2181 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.0212 0.2181 0.2181
Trypanosoma cruzi prolyl endopeptidase 0.0588 0.8113 1
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0234 0.2525 0.058
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0588 0.8113 0.8113
Echinococcus multilocularis prolyl endopeptidase 0.0588 0.8113 1
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0234 0.2525 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0588 0.8113 0.8113
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.0588 0.8113 0.8113
Trypanosoma brucei prolyl endopeptidase 0.0588 0.8113 1
Onchocerca volvulus Prolyl endopeptidase homolog 0.0588 0.8113 0.8113
Echinococcus multilocularis tissue type plasminogen activator 0.0212 0.2181 0.2689
Echinococcus granulosus prolyl endopeptidase 0.0588 0.8113 1
Onchocerca volvulus 0.0708 1 1
Loa Loa (eye worm) hypothetical protein 0.0708 1 1
Onchocerca volvulus 0.0634 0.8836 0.8836
Brugia malayi Kringle domain containing protein 0.0212 0.2181 0.2181
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0708 1 1
Loa Loa (eye worm) hypothetical protein 0.0708 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.0212 0.2181 0.5
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0234 0.2525 0.058
Leishmania major oligopeptidase b 0.0234 0.2525 0.058
Trypanosoma cruzi oligopeptidase b 0.0234 0.2525 0.058
Schistosoma mansoni hypothetical protein 0.0212 0.2181 0.2181
Echinococcus granulosus tissue type plasminogen activator 0.0212 0.2181 0.2689
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0708 1 1
Toxoplasma gondii prolyl endopeptidase 0.0588 0.8113 1
Trypanosoma cruzi oligopeptidase b 0.0234 0.2525 0.058
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0234 0.2525 1
Schistosoma mansoni metabotropic glutamate receptor 0.02 0.199 0.199

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.14 uM Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR ChEMBL. 16216508
IC50 (functional) = 0.14 uM Inhibition of intracellular calcium release in human TT cells containing calcium-sensing receptor by FLIPR ChEMBL. 16216508

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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