Detailed information for compound 21147

Basic information

Technical information
  • TDR Targets ID: 21147
  • Name: (2S)-2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-3- phenylpropanamide
  • MW: 258.319 | Formula: C14H18N4O
  • H donors: 3 H acceptors: 2 LogP: 0.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C([C@H](Cc1ccccc1)N)NCCc1c[nH]cn1
  • InChi: 1S/C14H18N4O/c15-13(8-11-4-2-1-3-5-11)14(19)17-7-6-12-9-16-10-18-12/h1-5,9-10,13H,6-8,15H2,(H,16,18)(H,17,19)/t13-/m0/s1
  • InChiKey: AZFVDRVLEHZFNZ-ZDUSSCGKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-propanamide
  • (2S)-2-azanyl-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-propanamide
  • (2S)-2-amino-N-[2-(1H-imidazol-5-yl)ethyl]-3-phenyl-propionamide
  • (2S)-2-amino-N-[2-(3H-imidazol-4-yl)ethyl]-3-phenylpropanamide
  • (2S)-2-amino-N-[2-(3H-imidazol-4-yl)ethyl]-3-phenyl-propanamide
  • (2S)-2-amino-N-[2-(3H-imidazol-4-yl)ethyl]-3-phenyl-propionamide
  • PDSP1_000095
  • PDSP2_000095

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Histamine H3 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
Loa Loa (eye worm) hypothetical protein Histamine H3 receptor   445 aa 384 aa 22.4 %
Echinococcus granulosus biogenic amine 5HT receptor Histamine H3 receptor   445 aa 405 aa 25.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0014 0.1882 0.8351
Toxoplasma gondii calcium binding egf domain-containing protein 0.0016 0.2253 0.5
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0014 0.1882 0.1882
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0016 0.2253 0.2253
Loa Loa (eye worm) hypothetical protein 0.0014 0.1882 0.1882
Brugia malayi Calcium binding EGF domain containing protein 0.0016 0.2253 1
Echinococcus multilocularis Tolloid protein 1 0.0048 1 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.9535 0.9535
Loa Loa (eye worm) hypothetical protein 0.002 0.3223 0.3223
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0048 1 1
Brugia malayi Fibulin-1 precursor 0.0016 0.2253 1
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0048 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0016 0.2253 0.5
Loa Loa (eye worm) hypothetical protein 0.0014 0.1882 0.1882
Onchocerca volvulus Arrow homolog 0.0014 0.1882 1
Loa Loa (eye worm) AStacin protease 0.003 0.5714 0.5714
Loa Loa (eye worm) hypothetical protein 0.0016 0.2253 0.2253

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -7 Binding affinity of compound against Histamine H3 receptor ChEMBL. 10197963
Log Ki (binding) = 7 Binding affinity of compound against Histamine H3 receptor ChEMBL. 10197963

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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