Detailed information for compound 174865

Basic information

Technical information
  • TDR Targets ID: 174865
  • Name: 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy) propyl]amino]ethyl]anilino]-N-propan-2-ylpipe ridine-1-carboxamide
  • MW: 470.604 | Formula: C26H38N4O4
  • H donors: 5 H acceptors: 3 LogP: 3.11 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: O[C@H](COc1ccc(cc1)O)CNCCc1ccc(cc1)NC1CCN(CC1)C(=O)NC(C)C
  • InChi: 1S/C26H38N4O4/c1-19(2)28-26(33)30-15-12-22(13-16-30)29-21-5-3-20(4-6-21)11-14-27-17-24(32)18-34-25-9-7-23(31)8-10-25/h3-10,19,22,24,27,29,31-32H,11-18H2,1-2H3,(H,28,33)/t24-/m0/s1
  • InChiKey: SNGZVYWWNAMYLG-DEOSSOPVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-isopropyl-piperidine-1-carboxamide
  • 4-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]anilino]-N-isopropyl-1-piperidinecarboxamide
  • 4-[[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]amino]-N-propan-2-yl-piperidine-1-carboxamide
  • 4-[[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]amino]-N-propan-2-ylpiperidine-1-carboxamide
  • 4-[[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]amino]-N-isopropyl-piperidine-1-carboxamide
  • 4-[[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]amino]-N-isopropyl-1-piperidinecarboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens adrenoceptor beta 3 Starlite/ChEMBL References
Homo sapiens adrenoceptor beta 1 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein 0.0198 0.0091 1
Mycobacterium ulcerans sensor kinase from two component regulatory system 0.0172 0 0.5
Plasmodium falciparum DNA gyrase subunit B 0.0172 0 0.5
Mycobacterium leprae Probable two component sensor kinase MprB 0.0172 0 0.5
Echinococcus granulosus tm gpcr rhodopsin 0.0549 0.1294 0.1294
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.3089 1 1
Plasmodium falciparum DNA topoisomerase VI, b subunit, putative 0.0172 0 0.5
Chlamydia trachomatis two component regulatory system sensor histidine kinase 0.0172 0 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.3089 1 1
Trypanosoma brucei pyruvate dehydrogenase (lipoamide) kinase, putative 0.108 0.3113 0.3113
Brugia malayi Pre-SET motif family protein 0.0233 0.0209 0.0209
Mycobacterium leprae TWO COMPONENT SENSOR HISTIDINE KINASE PRRB 0.0172 0 0.5
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0172 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.2917 0.9411 0.9411
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0466 0.1009 1
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0172 0 0.5
Mycobacterium ulcerans DNA gyrase subunit B 0.0172 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.2917 0.9411 0.9411
Mycobacterium ulcerans two component sensor histidine kinase DevS 0.0172 0 0.5
Plasmodium falciparum endoplasmin, putative 0.0172 0 0.5
Mycobacterium ulcerans two component sensor histidine kinase PrrB 0.0172 0 0.5
Mycobacterium ulcerans two component regulator - sensor kinase 0.0172 0 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0172 0 0.5
Plasmodium falciparum DNA topoisomerase 2 0.0172 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0198 0.0091 0.0091
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0549 0.1294 0.1294
Plasmodium vivax DNA gyrase subunit B, putative 0.0172 0 0.5
Trypanosoma cruzi pyruvate dehydrogenase (lipoamide) kinase, putative 0.108 0.3113 0.3113
Onchocerca volvulus 0.0265 0.0319 1
Mycobacterium ulcerans putative regultory protein 0.0172 0 0.5
Plasmodium vivax DNA topoisomerase II, putative 0.0172 0 0.5
Plasmodium falciparum heat shock protein 90 0.0172 0 0.5
Treponema pallidum chemotaxis histidine kinase (cheA) 0.0172 0 0.5
Leishmania major pyruvate dehydrogenase (lipoamide) kinase, putative 0.108 0.3113 0.3113
Mycobacterium leprae PUTATIVE TWO COMPONENT SENSOR HISTIDINE KINASE SENX3 0.0172 0 0.5
Giardia lamblia Pms1-like protein 0.0172 0 0.5
Mycobacterium ulcerans two component system membrane associated sensor kinase 0.0172 0 0.5
Toxoplasma gondii pyruvate dehydrogenase kinase, putative 0.108 0.3113 0.8409
Mycobacterium ulcerans two component sensor histidine kinase TrcS 0.0172 0 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0233 0.0209 0.0209
Plasmodium vivax hypothetical protein, conserved 0.0172 0 0.5
Loa Loa (eye worm) hypothetical protein 0.3089 1 1
Trichomonas vaginalis set domain proteins, putative 0.0265 0.0319 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.1252 0.3702 1
Wolbachia endosymbiont of Brugia malayi signal transduction histidine kinase and receiver 0.0172 0 0.5
Chlamydia trachomatis DNA gyrase subunit B 0.0172 0 0.5
Trypanosoma brucei developmentally regulated phosphoprotein 0.3089 1 1
Mycobacterium ulcerans two component system response phosphate sensor kinase, PhoR 0.0172 0 0.5
Mycobacterium ulcerans two component sensory transduction histidine kinase MtrB 0.0172 0 0.5
Mycobacterium leprae Probable two-component sensor kinase 0.0172 0 0.5
Schistosoma mansoni pyruvate dehydrogenase 0.3089 1 1
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.3089 1 1
Wolbachia endosymbiont of Brugia malayi membrane associated signal transduction histidine kinase 0.0172 0 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.3089 1 1
Giardia lamblia Heat shock protein HSP 90-alpha 0.0172 0 0.5
Mycobacterium ulcerans two component sensor histidine kinase SenX3 0.0172 0 0.5
Plasmodium vivax endoplasmin, putative 0.0172 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0198 0.0091 0.0091
Mycobacterium ulcerans two component sensor kinase MprB 0.0172 0 0.5
Leishmania major developmentally regulated phosphoprotein-like protein 0.3089 1 1
Plasmodium vivax heat shock protein 86, putative 0.0172 0 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) nM In vitro agonistic activity against cAMP accumulation level in CHO cells expressing human beta-AR receptor; In active ChEMBL. 11720857
EC50 (functional) 0 nM In vitro agonistic activity against cAMP accumulation level in CHO cells expressing human beta-AR receptor; In active ChEMBL. 11720857
EC50 (functional) = 90 nM In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor ChEMBL. 11720857
EC50 (functional) = 90 nM In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta3-AR receptor ChEMBL. 11720857
EC50 (functional) = 943 nM In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor ChEMBL. 11720857
EC50 (functional) = 943 nM In vitro agonistic activity assessed by measurement of cAMP accumulation level in CHO cells expressing human beta1-AR receptor ChEMBL. 11720857
Intrinsic activity (functional) % In vitro intrinsic activity is given as percentage of maximal stimulation relative to isoproterenol; In active ChEMBL. 11720857
Intrinsic activity (functional) 0 % In vitro intrinsic activity is given as percentage of maximal stimulation relative to isoproterenol; In active ChEMBL. 11720857
Intrinsic activity (functional) = 54 % In vitro intrinsic activity is given as percentage of maximal stimulation relative to isoproterenol ChEMBL. 11720857
Intrinsic activity (functional) = 54 % In vitro intrinsic activity is given as percentage of maximal stimulation relative to isoproterenol ChEMBL. 11720857
Intrinsic activity (functional) = 105 % In vitro intrinsic activity is given as percentage of maximal stimulation relative to isoproterenol ChEMBL. 11720857
Intrinsic activity (functional) = 105 % In vitro intrinsic activity is given as percentage of maximal stimulation relative to isoproterenol ChEMBL. 11720857

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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