Detailed information for compound 58496

Basic information

Technical information
  • TDR Targets ID: 58496
  • Name: 1-(dicyclopropylmethylideneamino)oxy-3-(pyrid in-2-ylamino)propan-2-ol
  • MW: 275.346 | Formula: C15H21N3O2
  • H donors: 2 H acceptors: 2 LogP: 1.77 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(CNc1ccccn1)CON=C(C1CC1)C1CC1
  • InChi: 1S/C15H21N3O2/c19-13(9-17-14-3-1-2-8-16-14)10-20-18-15(11-4-5-11)12-6-7-12/h1-3,8,11-13,19H,4-7,9-10H2,(H,16,17)
  • InChiKey: DJGNUIYWRRODTA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(dicyclopropylmethyleneamino)oxy-3-(2-pyridylamino)propan-2-ol
  • 1-(dicyclopropylmethyleneamino)oxy-3-(2-pyridylamino)-2-propanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Canis lupus familiaris Beta-2 adrenergic receptor Starlite/ChEMBL References
Rattus norvegicus Adrenergic receptor beta 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 Mitogen-activated protein kinase kinase kinase 8 homolog Beta-2 adrenergic receptor   415 aa 419 aa 21.7 %
Echinococcus granulosus allatostatin A receptor Beta-2 adrenergic receptor   415 aa 377 aa 25.7 %
Echinococcus granulosus thyrotropin releasing hormone receptor Beta-2 adrenergic receptor   415 aa 342 aa 24.6 %
Echinococcus multilocularis orexin receptor type 2 Beta-2 adrenergic receptor   415 aa 338 aa 25.1 %
Onchocerca volvulus Beta-2 adrenergic receptor   415 aa 353 aa 19.8 %
Onchocerca volvulus Adrenergic receptor beta   400 aa 336 aa 20.5 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Beta-2 adrenergic receptor   415 aa 381 aa 32.5 %
Echinococcus multilocularis allatostatin A receptor Beta-2 adrenergic receptor   415 aa 377 aa 26.0 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Beta-2 adrenergic receptor   415 aa 350 aa 24.3 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Beta-2 adrenergic receptor   415 aa 358 aa 32.4 %
Echinococcus multilocularis neuropeptides capa receptor Beta-2 adrenergic receptor   415 aa 402 aa 22.1 %
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 %
Onchocerca volvulus Beta-2 adrenergic receptor   415 aa 385 aa 27.0 %
Onchocerca volvulus Beta-2 adrenergic receptor   415 aa 347 aa 17.9 %
Loa Loa (eye worm) hypothetical protein Beta-2 adrenergic receptor   415 aa 360 aa 23.6 %
Echinococcus multilocularis thyrotropin releasing hormone receptor Beta-2 adrenergic receptor   415 aa 337 aa 24.9 %
Onchocerca volvulus Phospholipase d-related homolog Beta-2 adrenergic receptor   415 aa 338 aa 22.8 %
Echinococcus granulosus orexin receptor type 2 Adrenergic receptor beta   400 aa 321 aa 22.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum eukaryotic initiation factor 4A 0.0783 0.5 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0783 0.5 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0783 0.5 0.5
Plasmodium vivax RNA helicase-1, putative 0.0783 0.5 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0783 0.5 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0783 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0783 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0783 0.5 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0783 0.5 0.5
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0783 0.5 0.5
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0783 0.5 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0783 0.5 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0783 0.5 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0783 0.5 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0783 0.5 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0783 0.5 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0783 0.5 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0783 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0783 0.5 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0783 0.5 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0783 0.5 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0783 0.5 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0783 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 35.6 nM Inhibition of beta adrenergic receptor isolated from rat ventricle homogenates. ChEMBL. 9572886
IC50 (binding) = 35.6 nM Inhibition of beta adrenergic receptor isolated from rat ventricle homogenates. ChEMBL. 9572886
IC50 (binding) > 10000 nM Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates ChEMBL. 9572886
IC50 (binding) > 10000 nM Inhibition of beta-2 adrenergic receptor isolated from rat lung homogenates ChEMBL. 9572886
IC50 (binding) = 36400 nM Inhibition of alpha-1 adrenergic receptor isolated from rat ventricle homogenates ChEMBL. 9572886
IC50 (binding) = 36400 nM Inhibition of alpha-1 adrenergic receptor isolated from rat ventricle homogenates ChEMBL. 9572886
Increase (functional) = 0 % The compound was tested for percent increase in heart rate with respect to that measured after isoprenaline in 5-10 animals. ChEMBL. 9572886
Inhibition (functional) = 100 % Beta blocking effect as percent inhibition of increased heart frequency induced by isoprenaline in 5-10 animals. ChEMBL. 9572886
Inhibition (functional) = 100 % Beta blocking effect as percent inhibition of increased heart frequency induced by isoprenaline in 5-10 animals. ChEMBL. 9572886
MED (functional) = 4.4 mM kg-1 Tested for MED (smallest dose giving maximum effect) evaluated by dose-response curve,from 0.1 to 5 mg/kg in 5-10 animals on iv administration. ChEMBL. 9572886
pA2 (functional) = 7.1 Chronotropic effect studied in right atria isolated from guinea pig and is expressed in pA2. ChEMBL. 9572886
pA2 (functional) = 7.2 Ionotropic effect in electrically driven left atrial preparation (Atria isolated from guinea pig) and is expressed in pA2. ChEMBL. 9572886
Specificity (binding) = 1020 In vitro inhibitory specificity for Beta adrenergic receptor was evaluated 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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