Detailed information for compound 59123

Basic information

Technical information
  • TDR Targets ID: 59123
  • Name: 1-[2-methyl-4-(2-phenethyloxyethoxy)phenoxy]- 3-(propan-2-ylamino)propan-2-ol
  • MW: 387.512 | Formula: C23H33NO4
  • H donors: 2 H acceptors: 1 LogP: 3.79 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(COc1ccc(cc1C)OCCOCCc1ccccc1)CNC(C)C
  • InChi: 1S/C23H33NO4/c1-18(2)24-16-21(25)17-28-23-10-9-22(15-19(23)3)27-14-13-26-12-11-20-7-5-4-6-8-20/h4-10,15,18,21,24-25H,11-14,16-17H2,1-3H3
  • InChiKey: PCGDGPVSZOKNOE-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(isopropylamino)-3-[2-methyl-4-(2-phenethyloxyethoxy)phenoxy]propan-2-ol
  • 1-(isopropylamino)-3-[2-methyl-4-(2-phenethyloxyethoxy)phenoxy]-2-propanol
  • 1-[2-methyl-4-[2-(2-phenylethoxy)ethoxy]phenoxy]-3-(propan-2-ylamino)propan-2-ol
  • 1-(isopropylamino)-3-[2-methyl-4-[2-(2-phenylethoxy)ethoxy]phenoxy]propan-2-ol

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 multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0096 0.0365
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0158 0.3096
Loa Loa (eye worm) hypothetical protein 0.0082 0.0221 0.0221
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0158 0.0158
Echinococcus multilocularis geminin 0.0168 0.051 0.1933
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0096 0.1888
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0096 0.0365
Wolbachia endosymbiont of Brugia malayi malonyl-CoA decarboxylase 0.3008 1 0.5
Loa Loa (eye worm) hypothetical protein 0.015 0.0449 0.0449
Brugia malayi isocitrate dehydrogenase 0.0016 0.0000085576 0.0000085576
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1182 0.3897 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0158 0.3096
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0000085576 0.0002
Schistosoma mansoni hypothetical protein 0.0168 0.051 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0113 0.0113
Loa Loa (eye worm) RNA binding protein 0.0063 0.0158 0.0158
Trypanosoma cruzi malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1182 0.3897 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0096 0.1888
Brugia malayi RNA binding protein 0.0063 0.0158 0.0158
Echinococcus granulosus geminin 0.0168 0.051 1
Brugia malayi hypothetical protein 0.015 0.0449 0.0449
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.0000085576 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0096 0.1888
Loa Loa (eye worm) hypothetical protein 0.0082 0.0221 0.0221
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0113 0.0113
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0113 0.0113
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0096 0.1888
Schistosoma mansoni hypothetical protein 0.0034 0.0061 0.1191
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0805 0.2637 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0096 0.1888
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0082 0.0221 0.0221
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0113 0.0113
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0096 0.0096
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0016 0.0000085576 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0061 0.0061
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0000085576 0.0000085576
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0000085576 0.0002
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0096 0.0096
Loa Loa (eye worm) hypothetical protein 0.3008 1 1
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0158 0.0158
Echinococcus granulosus tar DNA binding protein 0.0063 0.0158 0.3096
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0.0000085576 0.5
Onchocerca volvulus 0.015 0.0449 0.5
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0158 0.3096
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0158 0.0598
Schistosoma mansoni hypothetical protein 0.0168 0.051 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0158 0.3096
Brugia malayi TAR-binding protein 0.0063 0.0158 0.0158
Loa Loa (eye worm) hypothetical protein 0.0082 0.0221 0.0221
Leishmania major malonyl-coa decarboxylase-like protein 0.1182 0.3897 1
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0000085576 0.0000085576
Toxoplasma gondii hypothetical protein 0.0082 0.0221 1
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0158 0.0158
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0061 0.0061
Trypanosoma brucei malonyl-CoA decarboxylase, mitochondrial precursor, putative 0.1182 0.3897 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0158 0.3096

Activities

Activity type Activity value Assay description Source Reference
ED30 (functional) = 57 ug kg-1 Beta agonistic activity as the dose required to increase heart rate by 30 beats/min in anesthetized rats upon intravenous administration ChEMBL. 6138435
ED30 (functional) = 57 ug kg-1 Beta agonistic activity as the dose required to increase heart rate by 30 beats/min in anesthetized rats upon intravenous administration ChEMBL. 6138435
ED50 (functional) = 572 ug kg-1 Beta-1 adrenoceptor blocking activity as the dose required to inhibit 50% of tachycardia in anesthetized rats ChEMBL. 6138435
ED50 (functional) = 572 ug kg-1 Beta-1 adrenoceptor blocking activity as the dose required to inhibit 50% of tachycardia in anesthetized rats ChEMBL. 6138435
ED50 (functional) > 2000 ug kg-1 Beta-2 adrenergic receptor antagonist activity as the dose required to inhibit 50% of vasodepressor response in anesthetized rats ChEMBL. 6138435
ED50 (functional) > 2000 ug kg-1 Beta-2 adrenergic receptor antagonist activity as the dose required to inhibit 50% of vasodepressor response in anesthetized rats ChEMBL. 6138435

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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