Detailed information for compound 56787

Basic information

Technical information
  • TDR Targets ID: 56787
  • Name: 1-[[1-(4-aminophenyl)-2-methylpropan-2-yl]ami no]-3-(dicyclopropylmethylideneamino)oxypropa n-2-ol
  • MW: 345.479 | Formula: C20H31N3O2
  • H donors: 3 H acceptors: 1 LogP: 2.29 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CNC(Cc1ccc(cc1)N)(C)C)CON=C(C1CC1)C1CC1
  • InChi: 1S/C20H31N3O2/c1-20(2,11-14-3-9-17(21)10-4-14)22-12-18(24)13-25-23-19(15-5-6-15)16-7-8-16/h3-4,9-10,15-16,18,22,24H,5-8,11-13,21H2,1-2H3
  • InChiKey: OMJNSZGKDGPODS-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[[2-(4-aminophenyl)-1,1-dimethyl-ethyl]amino]-3-(dicyclopropylmethyleneamino)oxy-propan-2-ol
  • 1-[[2-(4-aminophenyl)-1,1-dimethylethyl]amino]-3-(dicyclopropylmethyleneamino)oxy-2-propanol
  • 1-[[1-(4-aminophenyl)-2-methyl-propan-2-yl]amino]-3-(dicyclopropylmethylideneamino)oxy-propan-2-ol
  • 1-[[2-(4-aminophenyl)-1,1-dimethylethyl]amino]-3-(dicyclopropylmethyleneamino)oxypropan-2-ol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Canis lupus familiaris 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
Onchocerca volvulus Beta-2 adrenergic receptor   415 aa 385 aa 27.0 %
Onchocerca volvulus Beta-2 adrenergic receptor   415 aa 347 aa 17.9 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Beta-2 adrenergic receptor   415 aa 358 aa 32.4 %
Onchocerca volvulus Mitogen-activated protein kinase kinase kinase 8 homolog Beta-2 adrenergic receptor   415 aa 419 aa 21.7 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Beta-2 adrenergic receptor   415 aa 381 aa 32.5 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Beta-2 adrenergic receptor   415 aa 350 aa 24.3 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Beta-2 adrenergic receptor   415 aa 337 aa 24.9 %
Echinococcus granulosus thyrotropin releasing hormone receptor Beta-2 adrenergic receptor   415 aa 342 aa 24.6 %
Echinococcus multilocularis neuropeptides capa receptor Beta-2 adrenergic receptor   415 aa 402 aa 22.1 %
Onchocerca volvulus Beta-2 adrenergic receptor   415 aa 353 aa 19.8 %
Echinococcus granulosus allatostatin A receptor Beta-2 adrenergic receptor   415 aa 377 aa 25.7 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Beta-2 adrenergic receptor   415 aa 357 aa 33.9 %
Schistosoma mansoni biogenic amine (5HT) receptor Beta-2 adrenergic receptor   415 aa 367 aa 32.2 %
Echinococcus multilocularis orexin receptor type 2 Beta-2 adrenergic receptor   415 aa 338 aa 25.1 %
Onchocerca volvulus Phospholipase d-related homolog Beta-2 adrenergic receptor   415 aa 338 aa 22.8 %
Loa Loa (eye worm) hypothetical protein Beta-2 adrenergic receptor   415 aa 360 aa 23.6 %
Echinococcus multilocularis allatostatin A receptor Beta-2 adrenergic receptor   415 aa 377 aa 26.0 %

Obtained from network model

Ranking Plot


Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) nM The compound was tested for the concentration to inhibit 50% of Beta adrenergic receptor isolated from rat ventricle homogenates; ND=not determined ChEMBL. 9572886
IC50 (binding) nM The compound was tested for the concentration to inhibit 50% of Alpha-1 adrenergic receptor isolated from rat ventricle homogenates; ND=not determined ChEMBL. 9572886
IC50 (binding) 0 nM The compound was tested for the concentration to inhibit 50% of Beta adrenergic receptor isolated from rat ventricle homogenates; ND=not determined ChEMBL. 9572886
IC50 (binding) 0 nM The compound was tested for the concentration to inhibit 50% of Alpha-1 adrenergic receptor isolated from rat ventricle homogenates; ND=not determined ChEMBL. 9572886
IC50 (binding) = 2000 nM Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates ChEMBL. 9572886
IC50 (binding) = 2000 nM Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates ChEMBL. 9572886
pA2 (functional) 0 The compound was tested for chronotropic effect studied in right atria isolated from guinea pig and is expressed in pA2; ND=not determined ChEMBL. 9572886
pA2 (functional) 0 The compound was tested for inotropic effect in electrically driven left atrial preparation (Atria isolated from guinea pig) and is expressed in pA2; ND=not determined ChEMBL. 9572886
Specificity (binding) In vitro inhibitory specificity for Beta adrenergic receptor was evaluated; ND=not determined ChEMBL. 9572886
Specificity (binding) 0 In vitro inhibitory specificity for Beta adrenergic receptor was evaluated; ND=not determined ChEMBL. 9572886

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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