Detailed information for compound 106227

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 283.363 | Formula: C15H25NO4
  • H donors: 2 H acceptors: 1 LogP: 1.47 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCCOc1ccc(cc1)OC[C@H](CNC(C)C)O
  • InChi: 1S/C15H25NO4/c1-12(2)16-10-13(17)11-20-15-6-4-14(5-7-15)19-9-8-18-3/h4-7,12-13,16-17H,8-11H2,1-3H3/t13-/m0/s1
  • InChiKey: FGAPARDHTDKREN-ZDUSSCGKSA-N  

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
Loa Loa (eye worm) hypothetical protein 0.0333 0.0884 0.0946
Mycobacterium ulcerans hypothetical protein 0.0333 0.0884 0.5
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0212 0.0161 0.0173
Brugia malayi Protein kinase domain containing protein 0.0737 0.3285 0.3518
Onchocerca volvulus 0.0333 0.0884 0.0787
Entamoeba histolytica cell division protein kinase 2, putative 0.0185 0 0.5
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0368 0.1089 0.3316
Loa Loa (eye worm) hypothetical protein 0.1755 0.9338 1
Brugia malayi prolyl oligopeptidase family protein 0.0523 0.2013 0.2155
Brugia malayi Trypsin family protein 0.0333 0.0884 0.0946
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0333 0.0884 0.0884
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0333 0.0884 0.269
Brugia malayi Trypsin family protein 0.1755 0.9338 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0397 0.1265 0.385
Loa Loa (eye worm) hypothetical protein 0.0403 0.1301 0.1393
Schistosoma mansoni cercarial elastase (S01 family) 0.0333 0.0884 0.0884
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.1755 0.9338 0.9338
Echinococcus multilocularis tissue type plasminogen activator 0.0737 0.3285 1
Trichomonas vaginalis CMGC family protein kinase 0.0185 0 0.5
Onchocerca volvulus 0.0302 0.0697 0.0584
Giardia lamblia Kinase, CMGC CDK 0.0185 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0268 0.0496 0.0531
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0368 0.1089 0.3316
Onchocerca volvulus 0.0333 0.0884 0.0787
Onchocerca volvulus 0.0302 0.0697 0.0584
Onchocerca volvulus 0.0302 0.0697 0.0584
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0523 0.2013 0.6127
Schistosoma mansoni hypothetical protein 0.0302 0.0697 0.0697
Toxoplasma gondii PAN domain-containing protein 0.1282 0.6526 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0333 0.0884 0.0884
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0333 0.0884 0.0884
Echinococcus multilocularis glycoprotein Antigen 5 0.0333 0.0884 0.269
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0213 0.0169 0.0169
Schistosoma mansoni cercarial elastase (S01 family) 0.0333 0.0884 0.0884
Schistosoma mansoni cercarial elastase (S01 family) 0.0333 0.0884 0.0884
Brugia malayi Muscle positioning protein 4 0.0403 0.1301 0.1393
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0333 0.0884 0.0884
Trypanosoma brucei cdc2-related kinase 1 0.0185 0 0.5
Trypanosoma brucei cdc2-related kinase 3 0.0185 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0397 0.1265 0.1265
Echinococcus granulosus enteropeptidase 0.0333 0.0884 0.269
Echinococcus granulosus Mastin 0.0333 0.0884 0.269
Toxoplasma gondii kringle domain-containing protein 0.0737 0.3285 0.5034
Echinococcus granulosus transmembrane protease serine 3 0.0333 0.0884 0.269
Trypanosoma cruzi hypothetical protein, conserved 0.0737 0.3285 1
Entamoeba histolytica cell division protein kinase 2, putative 0.0185 0 0.5
Brugia malayi hypothetical protein 0.0333 0.0884 0.0946
Brugia malayi Kringle domain containing protein 0.0737 0.3285 0.3518
Loa Loa (eye worm) hypothetical protein 0.0212 0.0161 0.0173
Schistosoma mansoni thyroid hormone receptor 0.0397 0.1265 0.1265
Echinococcus granulosus glycoprotein Antigen 5 0.0333 0.0884 0.269
Trichomonas vaginalis CMGC family protein kinase 0.0185 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0302 0.0697 0.0747
Schistosoma mansoni cercarial elastase (S01 family) 0.0333 0.0884 0.0884
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0523 0.2013 0.2013
Schistosoma mansoni hypothetical protein 0.0333 0.0884 0.0884
Onchocerca volvulus 0.0737 0.3285 0.3404
Loa Loa (eye worm) DOMON domain-containing protein 0.0302 0.0697 0.0747
Plasmodium falciparum cysteine repeat modular protein 1 0.0737 0.3285 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0333 0.0884 0.0884
Onchocerca volvulus 0.0333 0.0884 0.0787
Brugia malayi Trypsin family protein 0.0333 0.0884 0.0946
Toxoplasma gondii PAN domain-containing protein 0.1282 0.6526 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0333 0.0884 0.0884
Onchocerca volvulus 0.0302 0.0697 0.0584
Schistosoma mansoni cercarial elastase (S01 family) 0.0333 0.0884 0.0884
Loa Loa (eye worm) trypsin family protein 0.0333 0.0884 0.0946
Loa Loa (eye worm) prolyl oligopeptidase 0.0523 0.2013 0.2155
Onchocerca volvulus 0.1755 0.9338 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0523 0.2013 0.6127
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0737 0.3285 1
Leishmania major hypothetical protein, conserved 0.0737 0.3285 1
Onchocerca volvulus 0.0333 0.0884 0.0787
Brugia malayi Trypsin-like protease protein 5 0.0333 0.0884 0.0946
Echinococcus granulosus Tolloid protein 1 0.0213 0.0169 0.0514
Echinococcus granulosus tissue type plasminogen activator 0.0737 0.3285 1
Echinococcus multilocularis enteropeptidase 0.0333 0.0884 0.269
Loa Loa (eye worm) TK/ROR protein kinase 0.0737 0.3285 0.3518
Loa Loa (eye worm) hypothetical protein 0.0333 0.0884 0.0946
Brugia malayi SEA domain containing protein 0.0302 0.0697 0.0747
Loa Loa (eye worm) hypothetical protein 0.0333 0.0884 0.0946
Brugia malayi Trypsin family protein 0.0333 0.0884 0.0946
Loa Loa (eye worm) hypothetical protein 0.0333 0.0884 0.0946
Schistosoma mansoni hypothetical protein 0.0737 0.3285 0.3285
Onchocerca volvulus 0.0403 0.1301 0.1241
Giardia lamblia Kinase, CMGC CDK 0.0185 0 0.5
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.039 0.1218 0.1218
Schistosoma mansoni hypothetical protein 0.0368 0.1089 0.1089
Schistosoma mansoni cercarial elastase (S01 family) 0.0333 0.0884 0.0884
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0213 0.0169 0.0181
Loa Loa (eye worm) hypothetical protein 0.0333 0.0884 0.0946
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0333 0.0884 0.269
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0338 0.0909 0.0909
Schistosoma mansoni hypothetical protein 0.0333 0.0884 0.0884
Echinococcus multilocularis Tolloid protein 1 0.0213 0.0169 0.0514
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0333 0.0884 0.269
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0523 0.2013 0.2017
Loa Loa (eye worm) hypothetical protein 0.1755 0.9338 1
Onchocerca volvulus 0.1422 0.7356 0.784
Loa Loa (eye worm) hypothetical protein 0.0213 0.0169 0.0181
Echinococcus multilocularis transmembrane protease serine 3 0.0333 0.0884 0.269
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0333 0.0884 0.0884
Schistosoma mansoni cercarial elastase (S01 family) 0.0333 0.0884 0.0884
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0333 0.0884 0.0884
Schistosoma mansoni cercarial elastase (S01 family) 0.0333 0.0884 0.0884
Trichomonas vaginalis CMGC family protein kinase 0.0185 0 0.5
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0212 0.0161 0.0173
Echinococcus multilocularis Mastin 0.0333 0.0884 0.269
Onchocerca volvulus 0.0333 0.0884 0.0787
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0333 0.0884 0.269
Loa Loa (eye worm) hypothetical protein 0.0737 0.3285 0.3518
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0333 0.0884 0.0946

Activities

Activity type Activity value Assay description Source 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
Selectivity (binding) Selectivity of the compound towards beta-2 adrenergic receptor; Nonselective towards beta-2 adrenergic receptor ChEMBL. 2903243
Selectivity (binding) Selectivity for beta-1 adrenergic receptor ChEMBL. 2903243
Selectivity (binding) 0 Selectivity for beta-1 adrenergic receptor ChEMBL. 2903243
Selectivity (binding) 0 Selectivity of the compound towards beta-2 adrenergic receptor; Nonselective 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

1 literature reference was collected for this gene.

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