Detailed information for compound 989119

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 265.35 | Formula: C18H19NO
  • H donors: 0 H acceptors: 0 LogP: 3.9 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: c1ccc(cc1)CCCC1=NOC(C1)c1ccccc1
  • InChi: 1S/C18H19NO/c1-3-8-15(9-4-1)10-7-13-17-14-18(20-19-17)16-11-5-2-6-12-16/h1-6,8-9,11-12,18H,7,10,13-14H2
  • InChiKey: VRULQYCGVJWOMS-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
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.6944 1
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.007 0.7208 1
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.007 0.7208 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.1304 0.5
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0068 0.6944 1
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.6944 1
Loa Loa (eye worm) hypothetical protein 0.0091 1 1
Giardia lamblia Kinase, TTK 0.007 0.7208 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0068 0.6944 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.1304 0.5
Brugia malayi hypothetical protein 0.0026 0.1304 0.1304
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.471 0.471
Loa Loa (eye worm) hypothetical protein 0.0052 0.471 0.471
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0068 0.6944 0.9634
Echinococcus multilocularis transcription factor Dp 1 0.004 0.3101 0.4303
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0068 0.6944 0.6944
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.471 0.471
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0068 0.6944 0.9634
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.2793 0.3875
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.2793 0.3875
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.1304 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.253 0.253
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0068 0.6944 0.6944
Trichomonas vaginalis CAMK family protein kinase 0.007 0.7208 0.5
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0068 0.6944 1
Brugia malayi latrophilin 2 splice variant baaae 0.0035 0.253 0.253
Loa Loa (eye worm) hypothetical protein 0.0026 0.1304 0.1304
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.1304 0.5
Brugia malayi Protein kinase domain containing protein 0.007 0.7208 0.7208
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.471 0.471
Trichomonas vaginalis CAMK family protein kinase 0.007 0.7208 0.5
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.2793 0.2793
Schistosoma mansoni hypothetical protein 0.0035 0.253 0.253
Schistosoma mansoni eyes absent homolog 0.0091 1 1
Loa Loa (eye worm) hypothetical protein 0.0091 1 1
Echinococcus granulosus transcription factor Dp 1 0.004 0.3101 0.4303
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.007 0.7208 0.7208
Brugia malayi hypothetical protein 0.0017 0.0069 0.0069
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.007 0.7208 1
Schistosoma mansoni hypothetical protein 0.0037 0.2793 0.2793
Brugia malayi hypothetical protein 0.0037 0.2793 0.2793
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0068 0.6944 0.6944
Loa Loa (eye worm) TTK protein kinase 0.007 0.7208 0.7208

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = -3.1 % Activation of human estrogen receptor beta expressed in HEK293 cells at 10 uM beta-galactosidase reporter gene assay relative to 3,17-beta-estradiol ChEMBL. 18517258
Activity (functional) = -3.1 % Agonist activity at ERbeta expressed in HEK293 cells at 10 uM after 24 hrs by luciferase reporter gene assay relative to 3,17-beta-estradiol ChEMBL. 20430632
Activity (functional) = 11.5 % Agonist activity at ERalpha expressed in HEK293 cells at 10 uM after 24 hrs by luciferase reporter gene assay relative to 3,17-beta-estradiol ChEMBL. 20430632
Activity (functional) = 17.2 % Agonist activity at ERbeta expressed in HEK293 cells at 10 uM after 24 hrs by luciferase reporter gene assay relative to 3,17-beta-estradiol ChEMBL. 20430632
Activity (binding) = 44.3 % Activation of human estrogen receptor alpha expressed in HEK293 cells at 10 uM by beta-galactosidase reporter gene assay relative to 3,17 beta-estradiol ChEMBL. 18517258
Activity (functional) = 44.3 % Agonist activity at ERalpha expressed in HEK293 cells at 10 uM after 24 hrs by luciferase reporter gene assay relative to 3,17-beta-estradiol ChEMBL. 20430632
RBA (binding) = 0.04 % Displacement of [3H]estradiol from human ERalpha expressed in african green monkey COS1 cells assessed as relative binding affinity after 2 hrs by liquid scintillation counting relative to estradiol ChEMBL. 20430632
RBA (binding) = 0.04 % Displacement of [3H]estradiol from human ERbeta expressed in african green monkey COS1 cells assessed as relative binding affinity after 2 hrs by liquid scintillation counting relative to estradiol ChEMBL. 20430632
RBA (binding) = 0.1 % Displacement of [3H]estradiol from human ERalpha expressed in african green monkey COS1 cells assessed as relative binding affinity after 2 hrs by liquid scintillation counting relative to estradiol ChEMBL. 20430632

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

2 literature references were collected for this gene.

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