Detailed information for compound 302996

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 282.294 | Formula: C16H14N2O3
  • H donors: 0 H acceptors: 3 LogP: 3.16 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc2c(c1)C(=CC2(C)C)n1ccccc1=O
  • InChi: 1S/C16H14N2O3/c1-16(2)10-14(17-8-4-3-5-15(17)19)12-9-11(18(20)21)6-7-13(12)16/h3-10H,1-2H3
  • InChiKey: FVRHDSLMEQJKGK-UHFFFAOYSA-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
Echinococcus granulosus cpg binding protein 0.003 0.1384 0.1219
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0155 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0278 0.0092
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0278 0.0092
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0155 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0155 1
Echinococcus multilocularis geminin 0.017 0.8547 0.8519
Schistosoma mansoni hypothetical protein 0.017 0.8547 0.8542
Loa Loa (eye worm) hypothetical protein 0.0198 1 1
Echinococcus multilocularis sodium bile acid cotransporter 0.0198 1 1
Schistosoma mansoni cpg binding protein 0.0029 0.1299 0.1271
Echinococcus multilocularis sodium bile acid cotransporter 0.0198 1 1
Echinococcus granulosus sodium bile acid cotransporter 0.0198 1 1
Schistosoma mansoni cpg binding protein 0.003 0.1384 0.1356
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0188 0.0156
Schistosoma mansoni sodium-bile acid cotransporter 0.0118 0.5872 0.5859
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0155 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.0198 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0155 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0155 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0155 1
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0155 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.2957 0.2935
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0155 1
Echinococcus granulosus sodium bile acid cotransporter 0.0198 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0155 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0155 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0155 1
Echinococcus multilocularis cpg binding protein 0.003 0.1384 0.1219
Schistosoma mansoni cpg binding protein 0.003 0.1384 0.1356
Onchocerca volvulus 0.0198 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0155 1
Brugia malayi CXXC zinc finger family protein 0.0029 0.1299 0.1056
Echinococcus granulosus geminin 0.017 0.8547 0.8519
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.1299 0.1051
Trichomonas vaginalis helicase, putative 0.0007 0.0155 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0007 0.0155 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0155 1
Schistosoma mansoni hypothetical protein 0.017 0.8547 0.8542
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0007 0.0155 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.2622 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.008 0.3948 0.3928
Echinococcus granulosus sodium bile acid cotransporter 0.0198 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0007 0.0155 1
Echinococcus multilocularis sodium bile acid cotransporter 0.0198 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.84 uM Inhibition of spontaneous tone in guinea pig isolated trachealis ChEMBL. 2002472
Intrinsic activity (functional) = 0.95 Intrinsic activity was measured for inhibition of spontaneous tone in guinea pig isolated trachealis ChEMBL. 2002472

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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