Detailed information for compound 434924

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 240.297 | Formula: C16H16O2
  • H donors: 0 H acceptors: 0 LogP: 4.13 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/C=C\c1ccccc1OC
  • InChi: 1S/C16H16O2/c1-17-15-11-8-13(9-12-15)7-10-14-5-3-4-6-16(14)18-2/h3-12H,1-2H3/b10-7-
  • InChiKey: JWDKGOAVRJBMNS-YFHOEESVSA-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 dna polymerase kappa 0.0021 0.3387 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0027 1 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.3387 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 1 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0021 0.3387 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0021 0.3387 0.5
Echinococcus multilocularis dna polymerase eta 0.0021 0.3387 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0021 0.3387 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.3387 0.3387
Echinococcus granulosus dna polymerase eta 0.0021 0.3387 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0021 0.3387 0.3387
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 1 1
Echinococcus granulosus dna polymerase kappa 0.0021 0.3387 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0027 1 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0021 0.3387 0.5
Schistosoma mansoni DNA polymerase eta 0.0021 0.3387 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0021 0.3387 0.5
Trypanosoma brucei PAB1-binding protein , putative 0.0027 1 1
Loa Loa (eye worm) hypothetical protein 0.0027 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0021 0.3387 0.5
Giardia lamblia DINP protein human, muc B family 0.0021 0.3387 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 1 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0021 0.3387 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0021 0.3387 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0021 0.3387 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0021 0.3387 0.5
Leishmania major hypothetical protein, conserved 0.0027 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Induction of NQO1 activity in mouse Hepa1c1c7 cells assessed as concentration required to twofold increase of NQO1 activity at IC50 concentration relative to control ChEMBL. 21215623
Activity (functional) = 56 % Cytotoxicity against mouse Hepa 1c1c7 cells assessed as cell viability at 1 uM after 24 hrs by MTT assay ChEMBL. 17316918
Activity (binding) < 1 uM Induction of quinone reductase activity in mouse Hepa 1c1c7 cells at 1 uM after 24 hrs relative to control ChEMBL. 17316918
IC50 (functional) = 5.1 uM Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay ChEMBL. 21215623
IC50 (functional) = 5.9 uM Cytotoxicity against human HCT116 cells after 24 hrs by MTT assay ChEMBL. 21215623

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21215623

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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