Detailed information for compound 162350

Basic information

Technical information
  • TDR Targets ID: 162350
  • Name: 2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)-N -ethylbenzamide
  • MW: 246.308 | Formula: C13H18N4O
  • H donors: 3 H acceptors: 1 LogP: 1.13 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)c1ccccc1NCC1=NCCN1
  • InChi: 1S/C13H18N4O/c1-2-14-13(18)10-5-3-4-6-11(10)17-9-12-15-7-8-16-12/h3-6,17H,2,7-9H2,1H3,(H,14,18)(H,15,16)
  • InChiKey: LQGPNFSDWYQHAY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(4,5-dihydro-1H-imidazol-2-ylmethylamino)-N-ethyl-benzamide
  • N-ethyl-2-(2-imidazolin-2-ylmethylamino)benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adrenoceptor alpha 1A Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1D Starlite/ChEMBL References
Homo sapiens adrenoceptor alpha 1B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni amine GPCR Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Get druggable targets OG5_128924 All targets in OG5_128924
Schistosoma japonicum Alpha-1D adrenergic receptor, putative Get druggable targets OG5_128924 All targets in OG5_128924
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
Echinococcus multilocularis ecdysone induced protein 78C 0.0043 0 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0043 0 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0043 0 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0043 0 0.5
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0043 0 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0043 0 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0043 0 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0043 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0043 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0043 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0689 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0043 0 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0043 0 0.5
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0043 0 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0043 0 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0043 0 0.5
Schistosoma mansoni amine GPCR 0.0409 0.5667 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0043 0 0.5
Echinococcus granulosus FTZ F1 alpha 0.0043 0 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0043 0 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0689 1 1

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = -7.9 Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts. ChEMBL. 11597419
EC50 (functional) = -7.1 Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts. ChEMBL. 11597419
EC50 (functional) = -6.7 Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts. ChEMBL. 11597419
Log EC50 (functional) = 6.7 Potency against cloned human alpha 1B adrenoceptor expressed in rat-1 fibroblasts. ChEMBL. 11597419
Log EC50 (functional) = 7.1 Potency against cloned human alpha 1D-adrenoceptor expressed in rat-1 fibroblasts. ChEMBL. 11597419
Log EC50 (functional) = 7.9 Agonist potency against cloned human alpha 1A adrenoceptor expressed in rat-1 fibroblasts. ChEMBL. 11597419
Max (functional) = 33 % Tested for efficacy of the compound against alpha 1D-adrenoceptor in human expressed as phenylephrine response at the dose of 40 microM ChEMBL. 11597419
Max (functional) = 33 % Tested for efficacy of the compound against alpha 1D-adrenoceptor in human expressed as phenylephrine response at the dose of 40 microM ChEMBL. 11597419
Max (functional) = 64 % Efficacy against alpha 1B-adrenoceptor in human expressed as phenylephrine response at the dose of 40 uM. ChEMBL. 11597419
Max (functional) = 64 % Efficacy against alpha 1B-adrenoceptor in human expressed as phenylephrine response at the dose of 40 uM. ChEMBL. 11597419
Max (functional) = 102 % Efficacy against alpha 1A adrenoceptor in human expressed as phenylephrine response at the dose of 40 microM. ChEMBL. 11597419
Max (functional) = 102 % Efficacy against alpha 1A adrenoceptor in human expressed as phenylephrine response at the dose of 40 microM. ChEMBL. 11597419

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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