Detailed information for compound 1789005

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 454.313 | Formula: C23H20BrNO4
  • H donors: 0 H acceptors: 0 LogP: 5.88 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1c(OC)ccc2c1c[n+]1CCc3c4c1c2ccc4c1c(c3)OCO1.[Br-]
  • InChi: 1S/C23H20NO4.BrH/c1-3-26-23-17-11-24-9-8-13-10-19-22(28-12-27-19)16-5-4-15(21(24)20(13)16)14(17)6-7-18(23)25-2;/h4-7,10-11H,3,8-9,12H2,1-2H3;1H/q+1;/p-1
  • InChiKey: YOSCCUUJXJQYTR-UHFFFAOYSA-M  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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 granulosus beta-adrenergic receptor kinase 0.0106 0.0613 0.0685
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0588 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.0588 0.0588
Entamoeba histolytica hypothetical protein 0.0103 0.0588 0.5
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0103 0.0588 0.0588
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0103 0.0588 0.0588
Loa Loa (eye worm) G protein-coupled receptor kinase 1 0.0933 0.8957 0.8957
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0933 0.8957 0.8957
Schistosoma mansoni serine/threonine protein kinase 0.0106 0.0613 0.0613
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0933 0.8957 0.8957
Entamoeba histolytica hypothetical protein 0.0103 0.0588 0.5
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.0933 0.8957 1
Schistosoma mansoni serine/threonine protein kinase 0.1036 1 1
Echinococcus granulosus axis inhibition protein axin 0.0103 0.0588 0.0657
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.1036 1 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.0149 0.0166
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0103 0.0588 0.0657
Echinococcus multilocularis regulator of G protein signaling 3 0.0103 0.0588 0.0657
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0588 0.5
Loa Loa (eye worm) hypothetical protein 0.0103 0.0588 0.0588
Echinococcus multilocularis G protein coupled receptor kinase 6 0.0933 0.8957 1
Echinococcus multilocularis regulator of G protein signaling 0.0103 0.0588 0.0657
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.0149 0.5
Loa Loa (eye worm) PXA domain-containing protein 0.0103 0.0588 0.0588
Brugia malayi PXA domain containing protein 0.0103 0.0588 0.0588
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0058 0.0127 0.0141
Echinococcus multilocularis axis inhibition protein axin 0.0103 0.0588 0.0657
Brugia malayi A-kinase anchor protein 10, precursor 0.0103 0.0588 0.0588
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0588 0.5
Brugia malayi regulator of G-protein signaling egl-10 0.0103 0.0588 0.0588
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0149 0.5
Schistosoma mansoni regulator of G protein signaling 0.0103 0.0588 0.0588
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.0149 0.0166
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0588 0.5
Echinococcus granulosus regulator of G protein signaling 3 0.0103 0.0588 0.0657
Schistosoma mansoni regulator of G protein signaling 0.0103 0.0588 0.0588
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.0149 0.5
Echinococcus granulosus regulator of G protein signaling 3 0.0103 0.0588 0.0657
Schistosoma mansoni regulator of G protein signaling 0.0103 0.0588 0.0588
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0149 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.0149 0.5
Echinococcus multilocularis regulator of G protein signaling 7 0.0103 0.0588 0.0657
Brugia malayi Regulator of G protein signaling domain containing protein 0.0103 0.0588 0.0588
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0103 0.0588 0.0588
Brugia malayi hypothetical protein 0.0103 0.0588 0.0588
Schistosoma mansoni axis inhibition protein axin 0.0103 0.0588 0.0588
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.0149 0.5
Schistosoma mansoni z-protein (S1r protein) 0.0103 0.0588 0.0588
Echinococcus granulosus regulator of G protein signaling 7 0.0103 0.0588 0.0657
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0149 0.0149
Echinococcus multilocularis Regulator of G protein signaling 20 0.0103 0.0588 0.0657
Schistosoma mansoni lipoxygenase 0.0058 0.0127 0.0127
Loa Loa (eye worm) hypothetical protein 0.0103 0.0588 0.0588
Echinococcus multilocularis beta adrenergic receptor kinase 0.0106 0.0613 0.0685
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.0149 0.0149
Loa Loa (eye worm) hypothetical protein 0.0103 0.0588 0.0588
Schistosoma mansoni regulator of G protein signaling 0.0103 0.0588 0.0588
Brugia malayi regulator of G-protein signaling rgs-7 0.0103 0.0588 0.0588
Echinococcus multilocularis regulator of G protein signaling 3 0.0103 0.0588 0.0657
Echinococcus granulosus axis inhibition protein axin 0.0103 0.0588 0.0657
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0058 0.0127 0.0141
Echinococcus granulosus regulator of G protein signaling 7 0.0103 0.0588 0.0657
Loa Loa (eye worm) hypothetical protein 0.0103 0.0588 0.0588
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0103 0.0588 0.0588
Schistosoma mansoni axis inhibition protein axin 0.0103 0.0588 0.0588
Schistosoma mansoni serine/threonine protein kinase 0.0106 0.0613 0.0613
Echinococcus multilocularis regulator of G protein signaling 7 0.0103 0.0588 0.0657
Echinococcus granulosus Regulator of G protein signaling 20 0.0103 0.0588 0.0657
Schistosoma mansoni regulator of G protein signaling 0.0103 0.0588 0.0588
Echinococcus multilocularis expressed protein 0.0103 0.0588 0.0657
Brugia malayi hypothetical protein 0.0103 0.0588 0.0588
Loa Loa (eye worm) hypothetical protein 0.0103 0.0588 0.0588
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0103 0.0588 0.0657
Loa Loa (eye worm) RGS-3 protein 0.0103 0.0588 0.0588
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0103 0.0588 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0588 0.5
Echinococcus granulosus expressed protein 0.0103 0.0588 0.0657
Entamoeba histolytica hypothetical protein 0.0103 0.0588 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0103 0.0588 0.5
Brugia malayi PXA domain containing protein 0.0103 0.0588 0.0588
Brugia malayi Regulator of G protein signaling domain containing protein 0.0103 0.0588 0.0588
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0106 0.0613 0.0613
Echinococcus multilocularis axis inhibition protein axin 0.0103 0.0588 0.0657

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 41.9 % Antiproliferative activity against human HepG2 cells assessed as growth inhibition at 0.6 ug/ml after 48 hrs by SRB assay ChEMBL. 24012683

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.