Detailed information for compound 303850

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 338.443 | Formula: C21H26N2O2
  • H donors: 2 H acceptors: 1 LogP: 4.11 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(NCC(CON=C1c2ccccc2c2c1cccc2)O)(C)C
  • InChi: 1S/C21H26N2O2/c1-4-21(2,3)22-13-15(24)14-25-23-20-18-11-7-5-9-16(18)17-10-6-8-12-19(17)20/h5-12,15,22,24H,4,13-14H2,1-3H3
  • InChiKey: FZNZRIKPDLTUEG-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Cavia porcellus Beta-2 adrenergic receptor Starlite/ChEMBL References
Cavia porcellus Beta-1 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
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Beta-2 adrenergic receptor   418 aa 366 aa 33.1 %
Schistosoma mansoni biogenic amine (5HT) receptor Beta-2 adrenergic receptor   418 aa 366 aa 31.7 %
Loa Loa (eye worm) hypothetical protein Beta-2 adrenergic receptor   418 aa 360 aa 23.3 %
Onchocerca volvulus Phospholipase d-related homolog Beta-2 adrenergic receptor   418 aa 385 aa 22.9 %
Echinococcus granulosus orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 370 aa 24.1 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Beta-2 adrenergic receptor   418 aa 385 aa 33.5 %
Echinococcus multilocularis orexin receptor type 2 Beta-2 adrenergic receptor   418 aa 370 aa 24.3 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 338 aa 19.5 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 348 aa 19.8 %
Onchocerca volvulus Mitochondrial inner membrane protein homolog Beta-2 adrenergic receptor   418 aa 346 aa 33.5 %
Onchocerca volvulus Beta-2 adrenergic receptor   418 aa 352 aa 28.1 %
Schistosoma japonicum ko:K04209 neuropeptide Y receptor, invertebrate, putative Beta-2 adrenergic receptor   418 aa 341 aa 25.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Brugia malayi Muscle positioning protein 4 0.0043 0.0286 0.045
Loa Loa (eye worm) animal heme peroxidase 0.0132 0.6348 1
Schistosoma mansoni notch 0.0043 0.0286 0.0286
Onchocerca volvulus Chorion peroxidase homolog 0.0132 0.6348 1
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0186 1 0.5
Brugia malayi Animal haem peroxidase family protein 0.0132 0.6348 1
Brugia malayi GCC2 and GCC3 family protein 0.0043 0.0286 0.045
Onchocerca volvulus 0.0132 0.6348 1
Onchocerca volvulus 0.0132 0.6348 1
Schistosoma mansoni hypothetical protein 0.0043 0.0286 0.0286
Schistosoma mansoni hypothetical protein 0.0043 0.0286 0.0286
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Echinococcus multilocularis neural cadherin 0.0043 0.0286 0.0286
Loa Loa (eye worm) hypothetical protein 0.0132 0.6348 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.6348 1
Brugia malayi Transmembrane cell adhesion receptor mua-3 precursor, putative 0.0043 0.0286 0.045
Echinococcus multilocularis protein jagged 1 0.0043 0.0286 0.0286
Echinococcus multilocularis neurogenic locus notch protein 4 0.0043 0.0286 0.0286
Brugia malayi EGF-like domain containing protein 0.0043 0.0286 0.045
Brugia malayi Calcium binding EGF domain containing protein 0.0043 0.0286 0.045
Loa Loa (eye worm) hypothetical protein 0.0074 0.2416 0.3806
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Onchocerca volvulus 0.0132 0.6348 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0186 1 1
Echinococcus multilocularis neurogenic locus protein delta 0.0043 0.0286 0.0286
Loa Loa (eye worm) hypothetical protein 0.0132 0.6348 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.6348 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.6348 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Brugia malayi Delta serrate ligand family protein 0.0043 0.0286 0.045
Echinococcus multilocularis protein jagged 1 0.0043 0.0286 0.0286
Onchocerca volvulus Peroxidasin homolog 0.0132 0.6348 1
Schistosoma mansoni cell polarity protein 0.0043 0.0286 0.0286
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Schistosoma mansoni laminin gamma-3 chain 0.0043 0.0286 0.0286
Onchocerca volvulus Peroxidase homolog 0.0132 0.6348 1
Echinococcus multilocularis neurogenic locus protein delta 0.0043 0.0286 0.0286
Schistosoma mansoni peroxidasin 0.0132 0.6348 0.6348
Echinococcus granulosus neurogenic locus notch protein 0.0043 0.0286 0.0343
Echinococcus granulosus neural cadherin 0.0043 0.0286 0.0343
Loa Loa (eye worm) hypothetical protein 0.0132 0.6348 1
Schistosoma mansoni hypothetical protein 0.0043 0.0286 0.0286
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Brugia malayi Animal haem peroxidase family protein 0.0132 0.6348 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0043 0.0286 0.0286
Loa Loa (eye worm) notch protein 0.0043 0.0286 0.045
Brugia malayi Animal haem peroxidase family protein 0.0132 0.6348 1
Brugia malayi Peroxidasin 0.0132 0.6348 1
Echinococcus granulosus neurogenic locus protein delta 0.0043 0.0286 0.0343
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Schistosoma mansoni septate junction protein 0.0043 0.0286 0.0286
Echinococcus multilocularis peroxidasin 0.0132 0.6348 0.6348
Loa Loa (eye worm) hypothetical protein 0.0074 0.2416 0.3806
Brugia malayi Cadherin domain containing protein 0.0043 0.0286 0.045
Brugia malayi Calcium binding EGF domain containing protein 0.0043 0.0286 0.045
Loa Loa (eye worm) hypothetical protein 0.0132 0.6348 1
Brugia malayi EGF-like domain containing protein 0.0043 0.0286 0.045
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Loa Loa (eye worm) Notch2 0.0043 0.0286 0.045
Echinococcus multilocularis fat cadherin tumor suppressor 0.0043 0.0286 0.0286
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Echinococcus granulosus protoporphyrinogen oxidase 0.0162 0.8341 1
Echinococcus multilocularis fibropellin Ia 0.0043 0.0286 0.0286
Echinococcus granulosus protein jagged 1 0.0043 0.0286 0.0343
Loa Loa (eye worm) animal heme peroxidase 0.0132 0.6348 1
Onchocerca volvulus Dual oxidase homolog 0.0132 0.6348 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.6348 1
Echinococcus granulosus fibropellin Ia 0.0043 0.0286 0.0343
Brugia malayi hypothetical protein 0.0132 0.6348 1
Echinococcus multilocularis slit 2 protein 0.0043 0.0286 0.0286
Echinococcus multilocularis protein jagged 2 0.0043 0.0286 0.0286
Schistosoma mansoni peroxidasin 0.0132 0.6348 0.6348
Onchocerca volvulus Peroxidasin homolog 0.0132 0.6348 1
Brugia malayi EGF-like domain containing protein 0.0043 0.0286 0.045
Brugia malayi EGF-like domain containing protein 0.0043 0.0286 0.045
Echinococcus granulosus slit 2 protein 0.0043 0.0286 0.0343
Brugia malayi Calcium binding EGF domain containing protein 0.0043 0.0286 0.045
Loa Loa (eye worm) hypothetical protein 0.0132 0.6348 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.6348 1
Brugia malayi hypothetical protein 0.0074 0.2416 0.3806
Schistosoma mansoni hypothetical protein 0.0043 0.0286 0.0286
Loa Loa (eye worm) animal heme peroxidase 0.0132 0.6348 1
Loa Loa (eye worm) blistered cuticle protein 3 0.0132 0.6348 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Echinococcus granulosus delta-like protein 1 0.0043 0.0286 0.0343
Brugia malayi notch-like transmembrane receptor 0.0043 0.0286 0.045
Echinococcus granulosus notch 0.0043 0.0286 0.0343
Schistosoma mansoni notch 0.0043 0.0286 0.0286
Echinococcus multilocularis neurogenic locus notch protein 0.0043 0.0286 0.0286
Brugia malayi Cadherin domain containing protein 0.0043 0.0286 0.045
Schistosoma mansoni notch 0.0043 0.0286 0.0286
Echinococcus granulosus neurogenic locus notch protein 4 0.0043 0.0286 0.0343
Schistosoma mansoni notch 0.0043 0.0286 0.0286
Loa Loa (eye worm) hypothetical protein 0.0132 0.6348 1
Schistosoma mansoni hypothetical protein 0.0043 0.0286 0.0286
Brugia malayi EGF-like domain containing protein 0.0043 0.0286 0.045
Toxoplasma gondii EGF family domain-containing protein 0.0043 0.0286 0.5
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0186 1 0.5
Brugia malayi EGF-like domain containing protein 0.0043 0.0286 0.045
Brugia malayi Animal haem peroxidase family protein 0.0132 0.6348 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Mycobacterium tuberculosis Probable protoporphyrinogen oxidase HemY (protoporphyrinogen-IX oxidase) (protoporphyrinogenase) (PPO) 0.0162 0.8341 0.5
Schistosoma mansoni eyes absent homolog 0.0074 0.2416 0.2416
Loa Loa (eye worm) animal heme peroxidase 0.0132 0.6348 1
Schistosoma mansoni notch 0.0043 0.0286 0.0286
Echinococcus multilocularis protoporphyrinogen oxidase 0.0186 1 1
Echinococcus multilocularis notch 0.0043 0.0286 0.0286
Echinococcus granulosus neurogenic locus notch protein 0.0043 0.0286 0.0343
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Giardia lamblia High cysteine protein 0.0043 0.0286 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Schistosoma mansoni slit 0.0043 0.0286 0.0286
Echinococcus granulosus protein jagged 2 0.0043 0.0286 0.0343
Echinococcus multilocularis neurogenic locus notch protein 0.0043 0.0286 0.0286
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Schistosoma mansoni hypothetical protein 0.0043 0.0286 0.0286
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Schistosoma mansoni notch 0.0043 0.0286 0.0286
Echinococcus granulosus protein jagged 1 0.0043 0.0286 0.0343
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Brugia malayi EGF-like domain containing protein 0.0043 0.0286 0.045
Echinococcus granulosus protein jagged 2 0.0043 0.0286 0.0343
Onchocerca volvulus Peroxidase homolog 0.0132 0.6348 1
Loa Loa (eye worm) hypothetical protein 0.0132 0.6348 1
Echinococcus granulosus peroxidasin 0.0132 0.6348 0.7611
Loa Loa (eye worm) hypothetical protein 0.0132 0.6348 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Brugia malayi Blistered cuticle protein 3 0.0132 0.6348 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Loa Loa (eye worm) hypothetical protein 0.0132 0.6348 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Loa Loa (eye worm) hypothetical protein 0.0043 0.0286 0.045
Schistosoma mansoni hypothetical protein 0.0043 0.0286 0.0286
Brugia malayi Animal haem peroxidase family protein 0.0132 0.6348 1

Activities

Activity type Activity value Assay description Source Reference
Kd (functional) = 7.07 Beta-2 adrenergic receptor antagonistic activity on guinea pig tracheal chains ChEMBL. 6126588
Kd (functional) = 7.46 Compound was tested for its Beta-1 adrenergic receptor antagonistic activity on guinea pig atria ChEMBL. 6126588
pA2 (functional) = 7.07 Beta-2 adrenergic receptor antagonistic activity on guinea pig tracheal chains ChEMBL. 6126588
pA2 (functional) = 7.13 Beta-2 adrenergic receptor antagonistic activity on guinea pig tracheal chains ChEMBL. 6126588
pA2 (functional) = 7.46 Compound was tested for its Beta-1 adrenergic receptor antagonistic activity on guinea pig atria ChEMBL. 6126588
pA2 (functional) = 7.78 Compound was tested for its Beta-1 adrenergic receptor antagonistic activity on guinea pig atria ChEMBL. 6126588

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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