Detailed information for compound 1141292

Basic information

Technical information
  • TDR Targets ID: 1141292
  • Name: 1-(3-butan-2-ylphenoxy)-3-(propan-2-ylamino)p ropan-2-ol
  • MW: 265.391 | Formula: C16H27NO2
  • H donors: 2 H acceptors: 1 LogP: 3.31 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(c1cccc(c1)OCC(CNC(C)C)O)C
  • InChi: 1S/C16H27NO2/c1-5-13(4)14-7-6-8-16(9-14)19-11-15(18)10-17-12(2)3/h6-9,12-13,15,17-18H,5,10-11H2,1-4H3
  • InChiKey: PPYOOTZYZMMBNR-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(isopropylamino)-3-(3-sec-butylphenoxy)propan-2-ol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Bos taurus Beta-2 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 364 aa 32.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Beta-2 adrenergic receptor   418 aa 376 aa 35.6 %
Echinococcus multilocularis orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 373 aa 23.1 %
Onchocerca volvulus Ubiquinol-cytochrome-c reductase complex assembly factor 1 homolog Beta-2 adrenergic receptor   418 aa 362 aa 22.1 %
Echinococcus granulosus orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 367 aa 23.2 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 337 aa 20.2 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Beta-2 adrenergic receptor   418 aa 407 aa 26.0 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Beta-2 adrenergic receptor   418 aa 345 aa 34.2 %
Loa Loa (eye worm) hypothetical protein Beta-2 adrenergic receptor   418 aa 360 aa 24.4 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 352 aa 28.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Beta-2 adrenergic receptor   418 aa 366 aa 32.2 %
Onchocerca volvulus Phospholipase d-related homolog Beta-2 adrenergic receptor   418 aa 411 aa 24.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi beta-lactamase family protein 0.0181 0.05 1
Trichomonas vaginalis D-aminoacylase, putative 0.0181 0.05 0.5
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0181 0.05 0.05
Schistosoma mansoni cellular tumor antigen P53 0.0251 0.0788 1
Loa Loa (eye worm) hypothetical protein 0.0181 0.05 0.05
Loa Loa (eye worm) hypothetical protein 0.0181 0.05 0.05
Echinococcus granulosus tumor protein p63 0.1714 0.6872 1
Loa Loa (eye worm) hypothetical protein 0.2466 1 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.2466 1 1
Loa Loa (eye worm) hypothetical protein 0.0251 0.0788 0.0788
Mycobacterium ulcerans hypothetical protein 0.0181 0.05 0.5
Mycobacterium leprae Probable lipase LipE 0.0181 0.05 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0181 0.05 0.5
Brugia malayi beta-lactamase family protein 0.0181 0.05 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0181 0.05 0.0727
Loa Loa (eye worm) hypothetical protein 0.0181 0.05 0.05
Plasmodium vivax hypothetical protein, conserved 0.0181 0.05 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0181 0.05 0.5
Toxoplasma gondii hypothetical protein 0.2466 1 1
Loa Loa (eye worm) hypothetical protein 0.2466 1 1
Trichomonas vaginalis D-aminoacylase, putative 0.0181 0.05 0.5
Brugia malayi beta-lactamase 0.0181 0.05 1
Mycobacterium ulcerans lipase LipD 0.0181 0.05 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0181 0.05 0.6341
Loa Loa (eye worm) transcription factor SMAD2 0.0117 0.0231 0.0231
Echinococcus multilocularis beta LACTamase domain containing family member 0.0181 0.05 0.0727
Loa Loa (eye worm) hypothetical protein 0.0181 0.05 0.05
Brugia malayi MH2 domain containing protein 0.0117 0.0231 0.4611
Echinococcus multilocularis tumor protein p63 0.1714 0.6872 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0117 0.0231 0.0231
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0181 0.05 0.6341
Mycobacterium ulcerans esterase/lipase LipP 0.0181 0.05 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0181 0.05 0.5
Mycobacterium leprae conserved hypothetical protein 0.0181 0.05 0.5
Onchocerca volvulus 0.0251 0.0788 1
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0181 0.05 1
Trichomonas vaginalis D-aminoacylase, putative 0.0181 0.05 0.5
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0181 0.05 0.5
Leishmania major hypothetical protein, conserved 0.0181 0.05 0.5
Loa Loa (eye worm) hypothetical protein 0.0181 0.05 0.05
Trypanosoma cruzi hypothetical protein, conserved 0.0181 0.05 0.5
Trichomonas vaginalis esterase, putative 0.0181 0.05 0.5
Loa Loa (eye worm) hypothetical protein 0.0181 0.05 0.05
Mycobacterium tuberculosis Possible penicillin-binding protein 0.1159 0.4567 1
Loa Loa (eye worm) beta-lactamase 0.0181 0.05 0.05
Mycobacterium ulcerans beta-lactamase 0.0181 0.05 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0181 0.05 0.5

Activities

Activity type Activity value Assay description Source Reference
-Log KD (binding) = 8.05 Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]-dihydroalprenolol (DHA) ChEMBL. 2993621
Kd (binding) = 17.78 nM Affinity for cow beta-2 adrenergic receptor by measuring displacement (-)-[3H]-dihydroalprenolol (DHA) ChEMBL. 2993621

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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