Detailed information for compound 1139475

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 332.393 | Formula: C15H28N2O6
  • H donors: 4 H acceptors: 5 LogP: -1.79 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)/C=C\C(=O)O.CC/C(=N\OCC(CNC(C)(C)C)O)/C
  • InChi: 1S/C11H24N2O2.C4H4O4/c1-6-9(2)13-15-8-10(14)7-12-11(3,4)5;5-3(6)1-2-4(7)8/h10,12,14H,6-8H2,1-5H3;1-2H,(H,5,6)(H,7,8)/b13-9-;2-1-
  • InChiKey: QTRZHKYJBPTFMU-JKNKQJPMSA-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
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
Schistosoma mansoni biogenic amine (5HT) receptor Beta-2 adrenergic receptor   418 aa 366 aa 31.7 %
Echinococcus granulosus orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 370 aa 24.1 %
Echinococcus multilocularis orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 370 aa 24.3 %
Loa Loa (eye worm) hypothetical protein Beta-2 adrenergic receptor   418 aa 360 aa 23.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Beta-2 adrenergic receptor   418 aa 346 aa 33.5 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 352 aa 28.1 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 338 aa 19.5 %
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 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Beta-2 adrenergic receptor   418 aa 385 aa 33.5 %
Onchocerca volvulus Phospholipase d-related homolog Beta-2 adrenergic receptor   418 aa 385 aa 22.9 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 348 aa 19.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0149 0.1518 0.3643
Echinococcus multilocularis endothelin converting enzyme 1 0.0096 0.0713 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0272 0.3367 0.8349
Echinococcus granulosus endothelin converting enzyme 1 0.0096 0.0713 1
Toxoplasma gondii peptidase family M13 protein 0.0096 0.0713 0.0676
Leishmania major mitochondrial DNA polymerase beta 0.0315 0.4016 1
Brugia malayi Peptidase family M13 containing protein 0.0096 0.0713 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.0713 1 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0272 0.3367 0.8349
Leishmania major polypeptide deformylase-like protein, putative 0.0272 0.3367 0.7403
Loa Loa (eye worm) hypothetical protein 0.0072 0.0362 0.501
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.0713 1 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0096 0.0713 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0049 0.001 0.5
Loa Loa (eye worm) hypothetical protein 0.0072 0.0362 0.501
Loa Loa (eye worm) peptidase family M13 containing protein 0.0071 0.0337 0.4654
Trypanosoma brucei Peptide deformylase 2 0.0272 0.3367 0.7403
Loa Loa (eye worm) hypothetical protein 0.0072 0.0362 0.501
Loa Loa (eye worm) matrixin family protein 0.0053 0.0077 0.0945
Loa Loa (eye worm) peptidase family M13 containing protein 0.0071 0.0337 0.4654
Mycobacterium ulcerans peptide deformylase 0.0713 1 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0362 0.501
Loa Loa (eye worm) hypothetical protein 0.0071 0.0337 0.4654
Trypanosoma brucei Polypeptide deformylase 1 0.0272 0.3367 0.7403
Loa Loa (eye worm) hypothetical protein 0.0071 0.0337 0.4654
Mycobacterium tuberculosis Conserved hypothetical protein 0.0166 0.1772 0.1141
Plasmodium falciparum peptide deformylase 0.0713 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0096 0.0713 1
Treponema pallidum polypeptide deformylase (def) 0.0713 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0166 0.1772 0.1141
Loa Loa (eye worm) hypothetical protein 0.0072 0.0362 0.501
Toxoplasma gondii hypothetical protein 0.0713 1 1
Plasmodium vivax peptide deformylase, putative 0.0713 1 0.5
Onchocerca volvulus Matrilysin homolog 0.0049 0.001 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0272 0.3367 0.8349
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0096 0.0713 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0315 0.4016 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0362 0.501
Loa Loa (eye worm) hypothetical protein 0.0096 0.0713 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0272 0.3367 0.8349
Loa Loa (eye worm) hypothetical protein 0.0096 0.0713 1
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0315 0.4016 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.0337 0.4654
Loa Loa (eye worm) hypothetical protein 0.0071 0.0337 0.4654
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.0713 1 1
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0315 0.4016 1

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 6.3 The apparent pA2 value was measured for beta-2 adrenergic blocking activity on the trachea of guinea pig ChEMBL. 6104730
Kd (functional) = 6.71 Antagonism of the isoprenaline-induced positive chronotropic effect on the atria of guinea pig ChEMBL. 6104730

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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