Detailed information for compound 35114

Basic information

Technical information
  • TDR Targets ID: 35114
  • Name: 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxyp ropoxy]phenyl]-1,1-diethylurea
  • MW: 379.494 | Formula: C20H33N3O4
  • H donors: 3 H acceptors: 3 LogP: 1.43 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(C)(C)C)O)CC
  • InChi: 1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
  • InChiKey: JOATXPAWOHTVSZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3-acetyl-4-[3-(tert-butylamino)-2-hydroxy-propoxy]phenyl]-1,1-diethyl-urea
  • 3-[4-[3-(tert-butylamino)-2-hydroxy-propoxy]-3-ethanoyl-phenyl]-1,1-diethyl-urea
  • Celiprolol
  • 56980-93-9
  • BRN 2776298
  • CCRIS 3400
  • Celiprololum [INN-Latin]
  • Celiptolol
  • EINECS 260-497-7
  • N'-(3-Acetyl-4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)-N,N-diethylurea
  • Urea, N'-(3-acetyl-4-(3-((1,1-dimethylethyl)amino)-2-hydroxypropoxy)phenyl)-N,N-diethyl-
  • 3-[3-acetyl-4-({3-[(1,1-dimethylethyl)amino]-2-hydroxypropyl}oxy)phenyl]-1,1-diethylurea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 1a (5-HT1a) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum Octopamine receptor, putative Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma japonicum ko:K04153 5-hydroxytryptamine (serotonin) receptor 1A, putative Get druggable targets OG5_133249 All targets in OG5_133249
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133249 All targets in OG5_133249
Schistosoma mansoni biogenic amine (5HT) receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus granulosus biogenic amine 5HT receptor Get druggable targets OG5_133249 All targets in OG5_133249
Echinococcus multilocularis serotonin receptor Get druggable targets OG5_133249 All targets in OG5_133249
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 426 aa 29.6 %
Onchocerca volvulus Glycoprotein hormone beta 5 homolog Serotonin 1a (5-HT1a) receptor   422 aa 477 aa 24.3 %
Echinococcus multilocularis neuropeptides capa receptor Serotonin 1a (5-HT1a) receptor   422 aa 430 aa 20.0 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 433 aa 22.4 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 390 aa 33.6 %
Echinococcus multilocularis g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.6 %
Schistosoma japonicum Octopamine receptor 1, putative Serotonin 1a (5-HT1a) receptor   422 aa 424 aa 24.3 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 23.4 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Serotonin 1a (5-HT1a) receptor   422 aa 410 aa 27.8 %
Schistosoma japonicum ko:K04207 neuropeptide Y receptor Y5, putative Serotonin 1a (5-HT1a) receptor   422 aa 339 aa 23.0 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 1a (5-HT1a) receptor   422 aa 444 aa 29.3 %
Loa Loa (eye worm) hypothetical protein Serotonin 1a (5-HT1a) receptor   422 aa 388 aa 26.5 %
Loa Loa (eye worm) TYRA-2 protein Serotonin 1a (5-HT1a) receptor   422 aa 491 aa 27.3 %
Schistosoma mansoni amine GPCR Serotonin 1a (5-HT1a) receptor   422 aa 440 aa 31.6 %
Echinococcus granulosus g protein coupled receptor Serotonin 1a (5-HT1a) receptor   422 aa 432 aa 24.3 %
Echinococcus multilocularis orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.2 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 436 aa 23.9 %
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor Serotonin 1a (5-HT1a) receptor   422 aa 350 aa 20.6 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 1a (5-HT1a) receptor   422 aa 448 aa 29.7 %
Echinococcus granulosus orexin receptor type 2 Serotonin 1a (5-HT1a) receptor   422 aa 369 aa 22.0 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 392 aa 20.7 %
Onchocerca volvulus Serotonin 1a (5-HT1a) receptor   422 aa 407 aa 23.3 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Serotonin 1a (5-HT1a) receptor   422 aa 417 aa 21.1 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Serotonin 1a (5-HT1a) receptor   422 aa 383 aa 30.5 %
Echinococcus granulosus alpha 1A adrenergic receptor Serotonin 1a (5-HT1a) receptor   422 aa 452 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei protein kinase, putative 0.0171 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0171 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0171 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0171 1 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0171 1 1
Echinococcus multilocularis mitogen activated protein kinase 0.0171 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0171 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0171 1 0.5
Trichomonas vaginalis CMGC family protein kinase 0.0171 1 0.5
Echinococcus granulosus mitogen activated protein kinase 0.0171 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0171 1 0.5
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0171 1 1
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0171 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0171 1 0.5
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0171 1 0.5
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0171 1 0.5
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0171 1 0.5
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0171 1 0.5
Giardia lamblia Kinase, CMGC MAPK 0.0171 1 0.5
Echinococcus multilocularis mitogen activated protein kinase 3 0.0171 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of human brain MAOA ChEMBL. 18834112
Activity (functional) = 9.66 Beta-blocking activity of the compound was measured by applying the stepwise linear discriminate analysis; Active ChEMBL. No reference
Activity (functional) = 9.66 Beta-blocking activity of the compound was measured by applying the stepwise linear discriminate analysis; Active ChEMBL. No reference
ISA (functional) Tested for intrinsic sympathomimetic activity (ISA); antagonist with partial agonistic properties ChEMBL. 2903243
ISA (functional) 0 Tested for intrinsic sympathomimetic activity (ISA); antagonist with partial agonistic properties ChEMBL. 2903243
Ki (binding) = -5.05 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabelled [3H]-8-OH-DPAT ligand displacement ChEMBL. 8568799
Ki (functional) = 313 uM TP_TRANSPORTER: inhibition of Taxol transepithelial transport (basal to apical) in Caco-2 cells ChEMBL. 11405287
LD50 (ADMET) = 42.8 mg kg-1 Compound was tested for its toxicity after intravenous administration to mice in experiment 2 ChEMBL. No reference
LD50 (ADMET) = 56.2 mg kg-1 Compound was tested for its toxicity after intravenous administration to mice in experiment 1 ChEMBL. No reference
LD50 (ADMET) = 1768.5 mg kg-1 Compound was tested for its toxicity after oral administration to mice in experiment 2 ChEMBL. No reference
LD50 (ADMET) = 1834 mg kg-1 Compound was tested for its toxicity after oral administration to mice in experiment 1 ChEMBL. No reference
Log Ki (binding) = 5.05 Binding affinity of a compound to rat brain 5-hydroxytryptamine 1A (serotonin) receptor assayed by radiolabelled [3H]-8-OH-DPAT ligand displacement ChEMBL. 8568799
Selectivity (binding) Selectivity for beta1 receptor ChEMBL. 2903243
Selectivity (binding) Selectivity of the compound towards beta-2 adrenergic receptor;Not selective towards beta-2 adrenergic receptor ChEMBL. 2903243
Selectivity (binding) 0 Selectivity for beta1 receptor ChEMBL. 2903243
Selectivity (binding) 0 Selectivity of the compound towards beta-2 adrenergic receptor;Not selective towards beta-2 adrenergic receptor ChEMBL. 2903243

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

4 literature references were collected for this gene.

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