Detailed information for compound 74545

Basic information

Technical information
  • TDR Targets ID: 74545
  • Name: N-benzyl-2-[4-[2-[(2-hydroxy-3-phenoxypropyl) amino]ethoxy]phenoxy]acetamide
  • MW: 450.527 | Formula: C26H30N2O5
  • H donors: 3 H acceptors: 2 LogP: 3.32 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(COc1ccccc1)CNCCOc1ccc(cc1)OCC(=O)NCc1ccccc1
  • InChi: 1S/C26H30N2O5/c29-22(19-32-23-9-5-2-6-10-23)18-27-15-16-31-24-11-13-25(14-12-24)33-20-26(30)28-17-21-7-3-1-4-8-21/h1-14,22,27,29H,15-20H2,(H,28,30)
  • InChiKey: JVERRHQZUJMNTA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-benzyl-2-[4-[2-[(2-hydroxy-3-phenoxy-propyl)amino]ethoxy]phenoxy]acetamide
  • 2-[4-[2-[(2-hydroxy-3-phenoxy-propyl)amino]ethoxy]phenoxy]-N-(phenylmethyl)ethanamide
  • 2-[4-[2-[[2-hydroxy-3-(phenoxy)propyl]amino]ethoxy]phenoxy]-N-(phenylmethyl)acetamide
  • N-(benzyl)-2-[4-[2-[[2-hydroxy-3-(phenoxy)propyl]amino]ethoxy]phenoxy]acetamide
  • 2-[4-[2-[[2-hydroxy-3-(phenoxy)propyl]amino]ethoxy]phenoxy]-N-(phenylmethyl)ethanamide

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 granulosus fibroblast growth factor receptor 4 0.0343 0.2397 0.2397
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0216 0.1376 0.307
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0129 0.0676 0.0818
Echinococcus multilocularis basic fibroblast growth factor receptor 1 A 0.0343 0.2397 0.2362
Trypanosoma cruzi Vps23 core domain containing protein, putative 0.0413 0.2956 1
Schistosoma mansoni nephrin 0.005 0.0045 0.0054
Brugia malayi Immunoglobulin I-set domain containing protein 0.0356 0.2498 0.1954
Echinococcus multilocularis tumor susceptibility gene 101 protein 0.1292 1 1
Trichomonas vaginalis hypothetical protein 0.0629 0.4688 1
Entamoeba histolytica tumor susceptibility gene 101 protein, putative 0.0879 0.6688 1
Schistosoma mansoni tsg101-related 0.1076 0.8268 1
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0216 0.1376 0.307
Onchocerca volvulus Tyrosine kinase homolog 0.016 0.0929 1
Echinococcus multilocularis carbonic anhydrase II 0.0129 0.0676 0.0634
Echinococcus granulosus tumor susceptibility gene 101 protein 0.1292 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.0129 0.0676 0.0676
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0216 0.1376 0.307
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0216 0.1376 0.307
Trypanosoma cruzi hypothetical protein, conserved 0.0216 0.1376 0.307
Echinococcus granulosus sodium channel protein 0.0078 0.0269 0.0269
Loa Loa (eye worm) hypothetical protein 0.1292 1 1
Leishmania major carbonic anhydrase-like protein 0.0129 0.0676 0.1517
Trypanosoma cruzi hypothetical protein, conserved 0.0216 0.1376 0.307
Trypanosoma brucei Vps23 core domain containing protein, putative 0.0413 0.2956 1
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0216 0.1376 0.307
Loa Loa (eye worm) hypothetical protein 0.0057 0.0101 0.0101
Echinococcus granulosus carbonic anhydrase II 0.0129 0.0676 0.0676
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0216 0.1376 0.307
Echinococcus granulosus roundabout 2 0.0057 0.0101 0.0101
Loa Loa (eye worm) carbonic anhydrase 3 0.0129 0.0676 0.0676
Schistosoma mansoni tsg101-related 0.1076 0.8268 1
Echinococcus multilocularis sodium channel protein 0.0078 0.0269 0.0225
Echinococcus multilocularis fibroblast growth factor receptor 4 0.0343 0.2397 0.2362
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0078 0.0269 0.0269
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0216 0.1376 0.307
Leishmania major hypothetical protein, conserved 0.0413 0.2956 1
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0216 0.1376 0.307
Echinococcus multilocularis roundabout 2 0.0057 0.0101 0.0056
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0216 0.1376 0.307
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.0129 0.0676 0.0818
Brugia malayi Immunoglobulin I-set domain containing protein 0.0192 0.1184 0.0544
Loa Loa (eye worm) hypothetical protein 0.0057 0.0101 0.0101
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0192 0.1184 0.1184
Loa Loa (eye worm) TK protein kinase 0.0356 0.2498 0.2498
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0216 0.1376 0.307
Schistosoma mansoni tyrosine kinase 0.0343 0.2397 0.2899
Echinococcus granulosus twitchin 0.005 0.0045 0.0045
Echinococcus granulosus neuroglian 0.005 0.0045 0.0045
Echinococcus granulosus basic fibroblast growth factor receptor 1 A 0.0343 0.2397 0.2397
Trypanosoma brucei UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0216 0.1376 0.307
Schistosoma mansoni tsg101-related 0.0879 0.6688 0.8089
Trypanosoma cruzi UEV domain/Zinc finger, C3HC4 type (RING finger), putative 0.0216 0.1376 0.307

Activities

Activity type Activity value Assay description Source Reference
GDP ED50 (binding) = 0.25 mg kg-1 Inhibition of GDP binding against beta-3 adrenergic receptor in brown adipose tissue (BAT) mitochondria of rats after peroral administration (Dose necessary to produce 50% of the isoprenaline effect). ChEMBL. 1350310
GDP ED50 (binding) = 0.25 mg kg-1 Inhibition of GDP binding against beta-3 adrenergic receptor in brown adipose tissue (BAT) mitochondria of rats after peroral administration (Dose necessary to produce 50% of the isoprenaline effect). ChEMBL. 1350310
logP (ADMET) = 3.2 Partition coefficient (logP) ChEMBL. 1350310
S = 0.04 mg ml-1 Aqueous solubility of the compound at a pH 7 ChEMBL. 1350310
Selectivity index (functional) > 100 Ratio of the dose (D500, peroral administration) elevating the rat heart rate to 500 bpm and GDP ED50. ChEMBL. 1350310

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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