Detailed information for compound 1113636

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.491 | Formula: C24H29NO4
  • H donors: 0 H acceptors: 0 LogP: 5.04 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCOc1cc2CCN(C3c2c(c1OC)c1cc2OCOc2cc1C3)C
  • InChi: 1S/C24H29NO4/c1-4-5-6-9-27-21-11-15-7-8-25(2)18-10-16-12-19-20(29-14-28-19)13-17(16)23(22(15)18)24(21)26-3/h11-13,18H,4-10,14H2,1-3H3
  • InChiKey: OOMFRVBVQKBFTO-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 regulator of G protein signaling 7 0.0009 0.0164 0.0447
Schistosoma mansoni tar DNA-binding protein 0.0065 0.3285 1
Echinococcus granulosus Pleckstrin G protein interacting region 0.0009 0.0164 0.0447
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Toxoplasma gondii hypothetical protein 0.0009 0.0164 0.5
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0164 0.0447
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0164 0.0447
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2276 0.6912
Loa Loa (eye worm) hypothetical protein 0.0009 0.0164 0.0146
Schistosoma mansoni fyve finger-containing phosphoinositide kinase fyv1 0.0009 0.0164 0.0499
Trypanosoma cruzi hypothetical protein 0.0006 0.0018 0.5
Echinococcus granulosus regulator of G protein signaling 7 0.0009 0.0164 0.0447
Schistosoma mansoni tar DNA-binding protein 0.0065 0.3285 1
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0009 0.0164 0.0146
Onchocerca volvulus 0.0009 0.0164 0.0146
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Brugia malayi RNA binding protein 0.0065 0.3285 0.3273
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0185 1 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Brugia malayi TAR-binding protein 0.0065 0.3285 0.3273
Onchocerca volvulus Segment polarity protein dishevelled homolog 0.0009 0.0164 0.0146
Trichomonas vaginalis guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0006 0.0018 0.0054
Schistosoma mansoni dishevelled 0.0009 0.0164 0.0499
Echinococcus multilocularis regulator of G protein signaling 7 0.0009 0.0164 0.0447
Schistosoma mansoni ras GTP exchange factor 0.0006 0.0018 0.0054
Brugia malayi RNA recognition motif domain containing protein 0.0065 0.3285 0.3273
Entamoeba histolytica hypothetical protein 0.0006 0.0018 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2276 0.6929
Echinococcus multilocularis Pleckstrin G protein, interacting region 0.0009 0.0164 0.0447
Trypanosoma cruzi guanine nucleotide releasing protein, putative 0.0006 0.0018 0.5
Schistosoma mansoni tar DNA-binding protein 0.0065 0.3285 1
Echinococcus granulosus segment polarity protein dishevelled 0.0009 0.0164 0.0447
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0065 0.3285 0.3273
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2276 0.6929
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0164 0.0146
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0006 0.0018 0.0054
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2276 0.6912
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.2276 0.2262
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Schistosoma mansoni dishevelled 0.0009 0.0164 0.0499
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.2276 0.6912
Schistosoma mansoni regulator of G protein signaling 0.0009 0.0164 0.0499
Schistosoma mansoni tar DNA-binding protein 0.0065 0.3285 1
Schistosoma mansoni dep domain containing protein 0.0009 0.0164 0.0499
Brugia malayi DIX domain containing protein 0.0009 0.0164 0.0146
Schistosoma mansoni ras GTP exchange factor son of sevenless 0.0006 0.0018 0.0054
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0164 0.0146
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0164 0.0447
Schistosoma mansoni tar DNA-binding protein 0.0065 0.3285 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.2276 0.2262
Echinococcus granulosus tar DNA binding protein 0.0065 0.3285 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.2276 0.6929
Brugia malayi regulator of G-protein signaling egl-10 0.0009 0.0164 0.0146
Loa Loa (eye worm) hypothetical protein 0.0009 0.0164 0.0146
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Brugia malayi Domain found in Dishevelled, Egl-10, and Pleckstrin family protein 0.0009 0.0164 0.0146
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Schistosoma mansoni z-protein (S1r protein) 0.0009 0.0164 0.0499
Loa Loa (eye worm) TAR-binding protein 0.0065 0.3285 0.3273
Echinococcus multilocularis segment polarity protein dishevelled 0.0009 0.0164 0.0447
Trichomonas vaginalis ras GTP exchange factor, son of sevenless, putative 0.0006 0.0018 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Trypanosoma cruzi hypothetical protein 0.0006 0.0018 0.5
Trichomonas vaginalis ras GTP exchange factor, putative 0.0006 0.0018 0.5
Brugia malayi hypothetical protein 0.0009 0.0164 0.0146
Echinococcus multilocularis tar DNA binding protein 0.0065 0.3285 1
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Loa Loa (eye worm) DIX domain-containing protein 0.0009 0.0164 0.0146
Trichomonas vaginalis ras GTP exchange factor, putative 0.0006 0.0018 0.5
Entamoeba histolytica Ras guanine nucleotide exchange factor, putative 0.0006 0.0018 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.2276 0.6912
Loa Loa (eye worm) hypothetical protein 0.0185 1 1
Brugia malayi hypothetical protein 0.0009 0.0164 0.0146
Loa Loa (eye worm) RNA binding protein 0.0065 0.3285 0.3273
Schistosoma mansoni guanine-nucleotide-exchange-factor 0.0006 0.0018 0.0054

Activities

Activity type Activity value Assay description Source Reference
Ke (functional) = 449 nM Antagonist activity at human alpha1A receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay ChEMBL. 21900013
Ke (functional) > 10000 nM Antagonist activity at human 5-HT2A receptor assessed as inhibition of intracellular calcium mobilization by FLIPR assay ChEMBL. 21900013

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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