Detailed information for compound 442838

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.423 | Formula: C22H23NO3
  • H donors: 0 H acceptors: 2 LogP: 4.68 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1O[C@@H]([C@@H]2[C@H]1C=C1CCCC[C@H]1[C@@H]2/C=C/c1nc2c(o1)cccc2)C
  • InChi: 1S/C22H23NO3/c1-13-21-16(10-11-20-23-18-8-4-5-9-19(18)26-20)15-7-3-2-6-14(15)12-17(21)22(24)25-13/h4-5,8-13,15-17,21H,2-3,6-7H2,1H3/b11-10+/t13-,15-,16+,17-,21+/m1/s1
  • InChiKey: RGEQAFDLUHUOJG-XLLDNDRQSA-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
Giardia lamblia Kinase, CMGC CLK 0.0072 0.0408 0.2392
Echinococcus multilocularis rho associated protein kinase 0.0166 0.2415 0.2415
Brugia malayi Protein kinase domain containing protein 0.0133 0.1704 0.1704
Leishmania major protein kinase, putative 0.0072 0.0408 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0181 0.2736 0.2736
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.0192 0.2966 0.2966
Echinococcus granulosus c-Jun N-terminal kinases 0.052 1 1
Schistosoma mansoni serine/threonine protein kinase 0.052 1 1
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase 0.046 0.8722 0.8722
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0503 0.9633 0.9633
Leishmania major protein kinase, putative 0.0072 0.0408 1
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0059 0.0115 0.0115
Echinococcus multilocularis c Jun NH2 terminal kinase 0.052 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0115 0.0678
Brugia malayi Protein kinase domain containing protein 0.046 0.8722 0.8722
Schistosoma mansoni serine/threonine protein kinase 0.0166 0.2415 0.2415
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.052 1 1
Brugia malayi Protein kinase domain containing protein 0.0181 0.2736 0.2736
Echinococcus granulosus dual specificity protein kinase clk2 0.0072 0.0408 0.0408
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.0181 0.2736 1
Schistosoma mansoni serine/threonine protein kinase 0.0133 0.1704 0.1704
Brugia malayi Protein kinase domain containing protein 0.0072 0.0408 0.0408
Trichomonas vaginalis CMGC family protein kinase 0.0133 0.1704 1
Loa Loa (eye worm) CDC7 protein kinase 0.0133 0.1704 0.1704
Brugia malayi Protein kinase domain containing protein 0.0503 0.9633 0.9633
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0059 0.0115 0.2833
Trichomonas vaginalis CMGC family protein kinase 0.0133 0.1704 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0059 0.0115 0.0115
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0072 0.0408 1
Brugia malayi intracellular kinase 0.0059 0.0115 0.0115
Giardia lamblia Kinase, CMGC GSK 0.0059 0.0115 0.0678
Trichomonas vaginalis CMGC family protein kinase 0.0059 0.0115 0.0678
Entamoeba histolytica protein kinase domain containing protein 0.0059 0.0115 0.0389
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0072 0.0402 0.0402
Loa Loa (eye worm) CAMK/PIM protein kinase 0.0181 0.2736 0.2736
Schistosoma mansoni serine/threonine protein kinase 0.0072 0.0408 0.0408
Entamoeba histolytica protein kinase, putative 0.0059 0.0115 0.0389
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0072 0.0408 0.0408
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0072 0.0408 1
Schistosoma mansoni serine/threonine protein kinase 0.0072 0.0408 0.0408
Schistosoma mansoni serine/threonine protein kinase 0.0181 0.2736 0.2736
Echinococcus multilocularis 0.0072 0.0402 0.0402
Brugia malayi probable protein kinase 0.01 0.0992 0.0992
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0072 0.0408 1
Entamoeba histolytica protein kinase domain containing protein 0.0192 0.2966 1
Schistosoma mansoni protein kinase 0.01 0.0992 0.0992
Entamoeba histolytica protein kinase domain containing protein 0.0059 0.0115 0.0389
Giardia lamblia Kinase, CMGC GSK 0.0059 0.0115 0.0678
Echinococcus granulosus protein kinase 0.0072 0.0402 0.0402
Trypanosoma brucei protein kinase, putative 0.0059 0.0115 0.2833
Plasmodium falciparum glycogen synthase kinase 3 0.0059 0.0115 0.2833
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0059 0.0115 0.2833
Echinococcus multilocularis dual specificity protein kinase clk2 0.0072 0.0408 0.0408
Echinococcus granulosus CDC7 cell division cycle 7 0.0133 0.1704 0.1704
Echinococcus granulosus protein kinase shaggy 0.0059 0.0115 0.0115
Brugia malayi Homeodomain interacting protein kinase protein 1 0.0192 0.2966 0.2966
Plasmodium vivax glycogen synthase kinase 3, putative 0.0059 0.0115 0.2833
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.0181 0.2736 0.2736
Trichomonas vaginalis CMGC family protein kinase 0.0133 0.1704 1
Plasmodium falciparum protein serine/threonine kinase-1 0.0072 0.0408 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0273 0.0273
Onchocerca volvulus 0.016 0.228 0.8261
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0059 0.0115 0.2833
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0059 0.0115 0.0115
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0072 0.0408 1
Trichomonas vaginalis CMGC family protein kinase 0.0072 0.0408 0.2392
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0072 0.0408 1
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0093 0.0858 0.0858
Echinococcus multilocularis 0.0066 0.0273 0.0273
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0072 0.0408 1
Onchocerca volvulus 0.0133 0.1704 0.6063
Onchocerca volvulus 0.0133 0.1704 0.6063
Echinococcus multilocularis CDC7 cell division cycle 7 0.0133 0.1704 0.1704
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.0192 0.2966 0.2966
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0059 0.0115 0.0115
Giardia lamblia Kinase, CDC7 0.0133 0.1704 1
Echinococcus granulosus hypothetical protein 0.0066 0.0273 0.0273
Schistosoma mansoni serine/threonine protein kinase 0.0192 0.2966 0.2966
Echinococcus multilocularis protein kinase shaggy 0.0059 0.0115 0.0115
Onchocerca volvulus 0.0166 0.2415 0.8775
Brugia malayi Serine/threonine-protein kinase Pim-3 0.0181 0.2736 0.2736
Schistosoma mansoni protein kinase 0.0072 0.0402 0.0402
Echinococcus granulosus homeodomain interacting protein kinase 3 0.0192 0.2966 0.2966
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0059 0.0115 0.0115
Echinococcus granulosus rho-associated protein kinase 1 0.0166 0.2415 0.2415
Loa Loa (eye worm) hypothetical protein 0.0093 0.0858 0.0858
Plasmodium vivax serine/threonine kinase-1, putative 0.0072 0.0408 1
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0072 0.0408 1
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.0181 0.2736 0.2736

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) = 38 % Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane at 1 uM ChEMBL. 17574850
Inhibition (binding) = 38 % Displacement of [3H]haTRAP from human PAR1 receptor in platelet membrane at 1 uM ChEMBL. 17574850

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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