Detailed information for compound 53217

Basic information

Technical information
  • TDR Targets ID: 53217
  • Name: 1-(tert-butylamino)-3-[4-(2-phenethyloxyethox y)phenoxy]propan-2-ol
  • MW: 387.512 | Formula: C23H33NO4
  • H donors: 2 H acceptors: 1 LogP: 3.61 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(COc1ccc(cc1)OCCOCCc1ccccc1)CNC(C)(C)C
  • InChi: 1S/C23H33NO4/c1-23(2,3)24-17-20(25)18-28-22-11-9-21(10-12-22)27-16-15-26-14-13-19-7-5-4-6-8-19/h4-12,20,24-25H,13-18H2,1-3H3
  • InChiKey: FFIRVVRXUZGYSC-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(tert-butylamino)-3-[4-(2-phenethyloxyethoxy)phenoxy]-2-propanol
  • 1-(tert-butylamino)-3-[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
Entamoeba histolytica cysteine proteinase, putative 0.1278 0.2616 1
Onchocerca volvulus 0.1278 0.2616 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1278 0.2616 0.8526
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1372 0.2904 1
Trypanosoma cruzi cysteine peptidase, putative 0.0757 0.1008 0.1008
Giardia lamblia Cathepsin B precursor 0.1368 0.2894 0.5
Brugia malayi Cathepsin L-like precursor 0.1278 0.2616 0.2561
Entamoeba histolytica cysteine protease, putative 0.0757 0.1008 0.3676
Loa Loa (eye worm) cysteine protease 0.1278 0.2616 0.2561
Brugia malayi Cathepsin L-like precursor 0.1278 0.2616 0.2561
Entamoeba histolytica cysteine protease, putative 0.0757 0.1008 0.3676
Entamoeba histolytica cysteine proteinase, putative 0.0757 0.1008 0.3676
Echinococcus multilocularis cathepsin L cysteine protease 0.1278 0.2616 0.2127
Echinococcus multilocularis cysteine protease 0.1278 0.2616 0.2127
Brugia malayi Cathepsin L-like precursor 0.1278 0.2616 0.2561
Trypanosoma cruzi calpain cysteine peptidase, putative 0.0632 0.0622 0.0622
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1372 0.2904 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1278 0.2616 0.8526
Entamoeba histolytica cysteine proteinase, putative 0.0757 0.1008 0.3676
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.1368 0.2894 0.2837
Entamoeba histolytica cysteine protease, putative 0.0757 0.1008 0.3676
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1372 0.2904 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1278 0.2616 0.8526
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.3671 1 1
Entamoeba histolytica cysteine protease, putative 0.0757 0.1008 0.3676
Leishmania major cathepsin L-like protease 0.1278 0.2616 0.8983
Onchocerca volvulus 0.1278 0.2616 1
Trypanosoma cruzi kinesin, putative 0.0455 0.0074 0.0074
Plasmodium vivax unspecified product 0.0757 0.1008 0.1938
Entamoeba histolytica cysteine proteinase, putative 0.0858 0.132 0.4902
Entamoeba histolytica cysteine protease, putative 0.0757 0.1008 0.3676
Schistosoma mansoni cathepsin F (C01 family) 0.1278 0.2616 0.2557
Brugia malayi Cathepsin L-like precursor 0.1278 0.2616 0.2561
Leishmania major calpain, putative,cysteine peptidase, Clan CA, family C2, putative 0.0632 0.0622 0.1936
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.1278 0.2616 0.8526
Plasmodium vivax vivapain-1 0.0757 0.1008 0.1938
Trypanosoma brucei cysteine peptidase C (CPC) 0.1368 0.2894 0.9965
Brugia malayi Papain family cysteine protease containing protein 0.1278 0.2616 0.2561
Leishmania major cysteine peptidase A (CPA) 0.1278 0.2616 0.8983
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.1278 0.2616 0.8526
Onchocerca volvulus Cathepsin F homolog 0.1278 0.2616 1
Loa Loa (eye worm) hypothetical protein 0.0858 0.132 0.1255
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0952 0.1608 0.1608
Brugia malayi Cathepsin L-like precursor 0.1278 0.2616 0.2561
Entamoeba histolytica cysteine protease, putative 0.0757 0.1008 0.3676
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1278 0.2616 0.8526
Echinococcus multilocularis cathepsin L 0.0757 0.1008 0.0412
Loa Loa (eye worm) ctsf protein 0.1278 0.2616 0.2561
Plasmodium falciparum cysteine proteinase falcipain 3 0.1278 0.2616 1
Loa Loa (eye worm) hypothetical protein 0.0858 0.132 0.1255
Brugia malayi calpain family protein 1 0.1705 0.3934 0.3889
Loa Loa (eye worm) hypothetical protein 0.1251 0.2531 0.2476
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1278 0.2616 0.8526
Loa Loa (eye worm) fibroinase 0.1278 0.2616 0.2561
Brugia malayi Papain family cysteine protease containing protein 0.0757 0.1008 0.0941
Brugia malayi Cathepsin L-like precursor 0.1278 0.2616 0.2561
Trypanosoma brucei antigen, putative 0.0632 0.0622 0.1936
Brugia malayi Cathepsin L-like precursor 0.0858 0.132 0.1255
Entamoeba histolytica cysteine proteinase 2 0.0757 0.1008 0.3676
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1278 0.2616 0.8526
Giardia lamblia Cathepsin B precursor 0.1368 0.2894 0.5
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1372 0.2904 1
Loa Loa (eye worm) hypothetical protein 0.1528 0.3386 0.3337
Leishmania major cysteine peptidase C (CPC),CPC cysteine peptidase, Clan CA, family C1, Cathepsin B-like 0.1368 0.2894 0.9965
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1372 0.2904 1
Schistosoma mansoni calpain (C02 family) 0.0632 0.0622 0.0546
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0757 0.1008 0.3302
Echinococcus granulosus cathepsin L cysteine proteinase 0.1278 0.2616 0.2127
Trypanosoma cruzi cysteine peptidase, putative 0.1278 0.2616 0.2616
Onchocerca volvulus Cathepsin L homolog 0.1278 0.2616 1
Onchocerca volvulus 0.1278 0.2616 1
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.3671 1 1
Echinococcus multilocularis cathepsin b 0.3671 1 1
Brugia malayi calpain 7 0.0632 0.0622 0.0552
Trypanosoma brucei calpain-like cysteine peptidase, putative 0.0632 0.0622 0.1936
Leishmania major cathepsin L-like protease 0.1278 0.2616 0.8983
Entamoeba histolytica cysteine proteinase, putative 0.0757 0.1008 0.3676
Echinococcus multilocularis calpain A 0.1832 0.4326 0.395
Toxoplasma gondii cathepsin B 0.1368 0.2894 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.1278 0.2616 1
Giardia lamblia Cathepsin B precursor 0.1368 0.2894 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1278 0.2616 0.8526
Trypanosoma cruzi cysteine protease, putative 0.0757 0.1008 0.1008
Entamoeba histolytica cysteine protease, putative 0.0757 0.1008 0.3676
Loa Loa (eye worm) hypothetical protein 0.3671 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1278 0.2616 0.8526
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0632 0.0622 0.0622
Schistosoma mansoni Mername-AA248 (C02 family) 0.0632 0.0622 0.0546
Entamoeba histolytica cysteine proteinase, putative 0.1278 0.2616 1
Brugia malayi Papain family cysteine protease containing protein 0.0757 0.1008 0.0941
Echinococcus multilocularis cathepsin l cysteine peptidase 0.1278 0.2616 0.2127
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.183 0.4319 0.3943
Leishmania major cathepsin L-like protease 0.1278 0.2616 0.8983
Trypanosoma brucei calpain-like protein, putative 0.0632 0.0622 0.1936
Brugia malayi cathepsin L-like precursor 0.0858 0.132 0.1255
Brugia malayi Cathepsin L-like precursor 0.0858 0.132 0.1255
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.3671 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1278 0.2616 0.8526
Loa Loa (eye worm) papain family cysteine protease containing protein 0.1278 0.2616 0.2561
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0757 0.1008 0.1008
Plasmodium vivax vivapain-2 0.1278 0.2616 1
Trypanosoma cruzi cysteine peptidase, putative 0.1372 0.2904 0.2904
Leishmania major cathepsin L-like protease 0.1278 0.2616 0.8983
Loa Loa (eye worm) hypothetical protein 0.1705 0.3934 0.3889
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1278 0.2616 0.8526
Echinococcus multilocularis cysteine protease 0.1278 0.2616 0.2127
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0757 0.1008 0.0936
Entamoeba histolytica cysteine protease, putative 0.0757 0.1008 0.3676
Onchocerca volvulus 0.1278 0.2616 1
Entamoeba histolytica cysteine protease, putative 0.0757 0.1008 0.3676
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1278 0.2616 0.8526
Trypanosoma cruzi cysteine proteinase, putative 0.0757 0.1008 0.1008
Loa Loa (eye worm) calpain 0.0632 0.0622 0.0552
Onchocerca volvulus 0.1073 0.1983 0.5117
Echinococcus granulosus cathepsin l1 0.0858 0.132 0.0745
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1278 0.2616 0.8526
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0632 0.0622 0.1936
Echinococcus granulosus cathepsin L 0.0757 0.1008 0.0412
Leishmania major cathepsin L-like protease 0.1372 0.2904 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1278 0.2616 0.8526
Onchocerca volvulus 0.1278 0.2616 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1278 0.2616 0.8526
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.2511 0.6422 0.6393
Plasmodium falciparum cysteine proteinase falcipain 2a 0.1278 0.2616 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0632 0.0622 0.0622
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1278 0.2616 0.8526
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1278 0.2616 0.8526
Trypanosoma cruzi cysteine peptidase C (CPC), putative 0.1368 0.2894 0.2894
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0632 0.0622 0.0622
Echinococcus granulosus cathepsin b 0.3671 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.1278 0.2616 0.2127
Trypanosoma cruzi cysteine peptidase, putative 0.1372 0.2904 0.2904
Echinococcus granulosus cathepsin L cysteine protease 0.0757 0.1008 0.0412
Echinococcus granulosus cathepsin b 0.3671 1 1
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0632 0.0622 0.0622
Loa Loa (eye worm) calpain family protein 1 0.1705 0.3934 0.3889
Brugia malayi calpain family protein 1 0.1705 0.3934 0.3889
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.183 0.4319 0.4274
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1372 0.2904 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0858 0.132 0.1255
Echinococcus granulosus cathepsin l cysteine peptidase 0.1278 0.2616 0.2127
Plasmodium vivax vivapain-3 0.0757 0.1008 0.1938
Schistosoma mansoni cathepsin F (C01 family) 0.0858 0.132 0.125
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1278 0.2616 0.8526
Leishmania major calpain-like cysteine peptidase, putative,cysteine peptidase, Clan CA, family C2, putative 0.0632 0.0622 0.1936
Schistosoma mansoni calpain-7 (C02 family) 0.0632 0.0622 0.0546
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1372 0.2904 1
Loa Loa (eye worm) cathepsin B 0.1368 0.2894 0.2841
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1278 0.2616 0.8526
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0757 0.1008 0.0936
Echinococcus granulosus cathepsin l1 0.1278 0.2616 0.2127
Schistosoma mansoni cathepsin B-like peptidase (C01 family) 0.3671 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1278 0.2616 0.8526
Leishmania major cathepsin L-like protease 0.1372 0.2904 1
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.1705 0.3934 0.3886
Entamoeba histolytica cysteine proteinase 1, putative 0.0757 0.1008 0.3676
Trypanosoma cruzi cruzipain precursor, putative 0.1372 0.2904 0.2904
Loa Loa (eye worm) hypothetical protein 0.0858 0.132 0.1255
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1278 0.2616 0.8526
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0858 0.132 0.1653
Entamoeba histolytica cysteine protease, putative 0.0757 0.1008 0.3676
Entamoeba histolytica cysteine proteinase, putative 0.0757 0.1008 0.3676
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1372 0.2904 1
Schistosoma mansoni calpain-7 (C02 family) 0.0632 0.0622 0.0546
Schistosoma mansoni cathepsin F (C01 family) 0.1278 0.2616 0.2557
Echinococcus granulosus cysteine protease 0.0757 0.1008 0.0412
Echinococcus granulosus family C2 unassigned peptidase C02 family 0.183 0.4319 0.3943
Leishmania major cathepsin L-like protease 0.1372 0.2904 1
Echinococcus granulosus calpain A 0.1832 0.4326 0.395
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1278 0.2616 0.8526
Loa Loa (eye worm) calpain family protein 1 0.1251 0.2531 0.2476
Trypanosoma brucei calpain-like protein, putative 0.0632 0.0622 0.1936
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0632 0.0622 0.0622
Onchocerca volvulus 0.1278 0.2616 1
Trypanosoma brucei calpain-like protein, putative 0.0632 0.0622 0.1936
Echinococcus multilocularis cathepsin l cysteine peptidase 0.1278 0.2616 0.2127
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0632 0.0622 0.0622
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.1278 0.2616 0.8526
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.1278 0.2616 0.2561
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0632 0.0622 0.0622
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0757 0.1008 0.0936
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1372 0.2904 1
Loa Loa (eye worm) hypothetical protein 0.1278 0.2616 0.2561
Trypanosoma brucei cysteine peptidase, Clan CA, family C2, putative 0.0632 0.0622 0.1936
Trypanosoma cruzi cysteine peptidase, Clan CA, family C2, putative 0.0632 0.0622 0.0622
Trypanosoma cruzi calpain-like cysteine peptidase, putative 0.0632 0.0622 0.0622
Trypanosoma cruzi kinesin, putative 0.0455 0.0074 0.0074
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0858 0.132 0.1653
Schistosoma mansoni calpain C (C02 family) 0.0632 0.0622 0.0546
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.183 0.4319 0.4274
Plasmodium vivax vivapain-2 0.1278 0.2616 1
Entamoeba histolytica cysteine protease, putative 0.1278 0.2616 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1372 0.2904 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0757 0.1008 0.3302
Trypanosoma cruzi cysteine proteinase, putative 0.0757 0.1008 0.1008
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.1368 0.2894 1
Loa Loa (eye worm) hypothetical protein 0.1073 0.1983 0.1924
Entamoeba histolytica cysteine protease, putative 0.0757 0.1008 0.3676
Trypanosoma cruzi cysteine peptidase, putative 0.1372 0.2904 0.2904
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.1278 0.2616 0.8526
Echinococcus multilocularis calpain family protein 1, d 0.1251 0.2531 0.2036
Trypanosoma brucei calpain-like protein, putative 0.0632 0.0622 0.1936
Schistosoma mansoni SmCB2 peptidase (C01 family) 0.3671 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.1372 0.2904 1
Entamoeba histolytica cysteine protease, putative 0.0757 0.1008 0.3676
Onchocerca volvulus 0.1278 0.2616 1
Leishmania major cathepsin L-like protease 0.1278 0.2616 0.8983
Entamoeba histolytica cysteine protease, putative 0.0757 0.1008 0.3676
Echinococcus multilocularis cathepsin b 0.3671 1 1
Onchocerca volvulus Cathepsin L homolog 0.1278 0.2616 1

Activities

Activity type Activity value Assay description Source Reference
ED30 (functional) = 22 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) = 22 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) = 18 ug kg-1 Beta-1 adrenoceptor blocking activity as the dose required to inhibit 50% of tachycardia in anesthetized rats ChEMBL. 6138435
ED50 (functional) = 18 ug kg-1 Beta-1 adrenoceptor blocking activity as the dose required to inhibit 50% of tachycardia in anesthetized rats ChEMBL. 6138435
ED50 (functional) = 979 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) = 979 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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