Detailed information for compound 1661127

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.328 | Formula: C16H18F3N3O2
  • H donors: 3 H acceptors: 2 LogP: 2.12 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H](COc1ccc(cc1)c1[nH]cc(n1)C(F)(F)F)CNC1CC1
  • InChi: 1S/C16H18F3N3O2/c17-16(18,19)14-8-21-15(22-14)10-1-5-13(6-2-10)24-9-12(23)7-20-11-3-4-11/h1-2,5-6,8,11-12,20,23H,3-4,7,9H2,(H,21,22)/t12-/m0/s1
  • InChiKey: RCTCJGLBICXHON-LBPRGKRZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Beta-2 adrenergic receptor Starlite/ChEMBL References
Cavia porcellus Beta-1 adrenergic receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 338 aa 19.5 %
Echinococcus multilocularis orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 370 aa 24.3 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 352 aa 28.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Beta-2 adrenergic receptor   418 aa 366 aa 31.7 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Beta-2 adrenergic receptor   418 aa 346 aa 33.5 %
Loa Loa (eye worm) hypothetical protein Beta-2 adrenergic receptor   418 aa 360 aa 23.3 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Beta-2 adrenergic receptor   418 aa 341 aa 25.2 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Beta-2 adrenergic receptor   418 aa 366 aa 33.1 %
Echinococcus granulosus orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 370 aa 24.1 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 348 aa 19.8 %
Onchocerca volvulus Phospholipase d-related homolog Beta-2 adrenergic receptor   418 aa 385 aa 22.9 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Beta-2 adrenergic receptor   418 aa 385 aa 33.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum polypeptide deformylase (def) 0.0551 0.5 0.5
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0551 0.5 0.5
Plasmodium vivax peptide deformylase, putative 0.0551 0.5 0.5
Toxoplasma gondii hypothetical protein 0.0551 0.5 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0551 0.5 0.5
Mycobacterium ulcerans peptide deformylase 0.0551 0.5 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0551 0.5 0.5
Plasmodium falciparum peptide deformylase 0.0551 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 7.24 In vitro beta-2 adrenergic receptor activity was determined by measuring inhibition of the isoproterenol induced relaxation in isolated guinea pig tracheal chains contracted with PGF2-alpha ChEMBL. 6134834
Kd (binding) = 8.72 In vitro beta-1 adrenergic receptor activity was determined via inhibition of the positive chronotropic actions of isoproterenol in isolated guinea pig atrial preparations ChEMBL. 6134834

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.