Detailed information for compound 1764252

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 323.384 | Formula: C17H25NO5
  • H donors: 2 H acceptors: 2 LogP: 1.25 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1OCC(CNC(C)C)O)COC(C2=O)C
  • InChi: 1S/C17H25NO5/c1-10(2)18-7-12(19)8-23-17-14-9-22-11(3)16(20)13(14)5-6-15(17)21-4/h5-6,10-12,18-19H,7-9H2,1-4H3
  • InChiKey: WIEXRSIZJAVNKZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Echinococcus multilocularis ATP binding cassette sub family G 0.0199 0.0109 0.0109
Echinococcus granulosus alpha 16 mannosyl glycoprotein 0.7822 1 1
Plasmodium vivax ABC transporter G family member 2, putative 0.0199 0.0109 0.5
Onchocerca volvulus 0.0115 0 0.5
Onchocerca volvulus 0.0115 0 0.5
Schistosoma mansoni beta-12-n-acetylglucosaminyltransferase II 0.7822 1 1
Trypanosoma brucei ABC transporter, putative 0.0199 0.0109 0.5
Echinococcus granulosus ATP binding cassette sub family G 0.0199 0.0109 0.0109
Onchocerca volvulus 0.0115 0 0.5
Echinococcus multilocularis alpha 1,6 mannosyl glycoprotein 0.7822 1 1
Onchocerca volvulus 0.0115 0 0.5
Echinococcus multilocularis ATP binding cassette sub family G 0.0199 0.0109 0.0109
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0199 0.0109 0.5
Onchocerca volvulus 0.0115 0 0.5
Echinococcus multilocularis ATP binding cassette sub family G 0.0199 0.0109 0.0109
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0199 0.0109 0.5
Onchocerca volvulus 0.0115 0 0.5
Loa Loa (eye worm) hypothetical protein 0.7822 1 1
Plasmodium falciparum ABC transporter G family member 2 0.0199 0.0109 0.5
Onchocerca volvulus 0.0115 0 0.5
Schistosoma mansoni ABC transporter 0.0169 0.007 0.007
Onchocerca volvulus 0.0115 0 0.5
Onchocerca volvulus Neuropeptide F receptor homolog 0.0115 0 0.5
Schistosoma mansoni ATP-binding cassette sub-family g2 (white protein) (abcg2) 0.0199 0.0109 0.0109
Onchocerca volvulus 0.0115 0 0.5
Echinococcus granulosus ATP binding cassette sub family G 0.0199 0.0109 0.0109
Onchocerca volvulus 0.0115 0 0.5
Loa Loa (eye worm) ABC transporter 0.0169 0.007 0.007
Toxoplasma gondii ATP-binding cassette G family transporter ABCG84 0.0199 0.0109 0.5
Onchocerca volvulus 0.0115 0 0.5
Onchocerca volvulus 0.0115 0 0.5
Onchocerca volvulus 0.0115 0 0.5
Mycobacterium ulcerans transmembrane ABC transporter ATP-binding protein 0.0199 0.0109 0.5
Giardia lamblia ABC transporter 0.0197 0.0106 0.5
Trypanosoma brucei ATP-binding cassette protein, putative 0.0199 0.0109 0.5
Schistosoma mansoni hypothetical protein 0.0167 0.0067 0.0067
Onchocerca volvulus 0.0115 0 0.5
Entamoeba histolytica ABC transporter, putative 0.0199 0.0109 0.5
Leishmania major ATP-binding cassette protein subfamily G, member 6, putative 0.0199 0.0109 0.5
Leishmania major ATP-binding cassette protein subfamily G, member 4, putative 0.0199 0.0109 0.5
Trypanosoma cruzi ATP-binding cassette protein, putative 0.0199 0.0109 0.5
Onchocerca volvulus 0.0115 0 0.5
Brugia malayi ABC transporter family protein 0.0169 0.007 0.007
Trypanosoma cruzi ABC transporter, putative 0.0199 0.0109 0.5
Onchocerca volvulus 0.0115 0 0.5
Mycobacterium tuberculosis Probable conserved transmembrane ATP-binding protein ABC transporter 0.0167 0.0067 0.5
Echinococcus granulosus ATP binding cassette sub family G 0.0199 0.0109 0.0109
Onchocerca volvulus 0.0115 0 0.5
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0115 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 54.7 % Antagonist activity at beta1 adrenoreceptor in Sprague-Dawley rat left atrium assessed as inhibition of isoprenaline-induced contraction at 0.1 uM incubated for 5 mins prior to isoprenaline-induction ChEMBL. 23538234
Inhibition (binding) = 79.5 % Antagonist activity at beta1 adrenoreceptor in Sprague-Dawley rat left atrium assessed as inhibition of isoprenaline-induced contraction at 1 uM incubated for 5 mins prior to isoprenaline-induction ChEMBL. 23538234

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

No literature references available for this target.

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