Detailed information for compound 1819126

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 436.31 | Formula: C18H17IN2OS
  • H donors: 1 H acceptors: 1 LogP: 4.59 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=c1[nH]c2ccc(cc2c2c1sc1c2cccc1)[N+](C)(C)C.[I-]
  • InChi: 1S/C18H16N2OS.HI/c1-20(2,3)11-8-9-14-13(10-11)16-12-6-4-5-7-15(12)22-17(16)18(21)19-14;/h4-10H,1-3H3;1H
  • InChiKey: CSXAKJWLMHKASM-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
Toxoplasma gondii cell-cycle-associated protein kinase CLK, putative 0.0063 0.0307 1
Onchocerca volvulus 0.0142 0.2297 0.7728
Echinococcus multilocularis dual specificity protein kinase clk2 0.0063 0.0307 0.0879
Echinococcus multilocularis rho associated protein kinase 0.0147 0.2416 0.692
Trichomonas vaginalis CMGC family protein kinase 0.0118 0.1682 1
Schistosoma mansoni hypothetical protein 0.0189 0.3491 1
Plasmodium falciparum protein serine/threonine kinase-1 0.0063 0.0307 1
Loa Loa (eye worm) STE/STE20/MSN protein kinase 0.0063 0.0301 0.0301
Loa Loa (eye worm) hypothetical protein 0.0083 0.0803 0.0803
Schistosoma mansoni protein kinase 0.0063 0.0301 0.0862
Echinococcus granulosus proto oncogene serine:threonine protein kinase 0.016 0.2753 0.7886
Brugia malayi Protein kinase domain containing protein 0.0063 0.0307 0.0307
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0063 0.0307 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.016 0.2753 0.2753
Brugia malayi Protein kinase domain containing protein 0.0409 0.9043 0.9043
Schistosoma mansoni serine/threonine protein kinase 0.017 0.2996 0.8581
Echinococcus multilocularis geminin 0.0189 0.3491 1
Echinococcus granulosus geminin 0.0189 0.3491 1
Echinococcus granulosus dual specificity protein kinase clk2 0.0063 0.0307 0.0879
Trypanosoma cruzi kinetoplastid kinetochore protein 19, putative 0.0063 0.0307 1
Onchocerca volvulus 0.0147 0.2416 0.8126
Brugia malayi Protein kinase domain containing protein 0.0118 0.1682 0.1682
Echinococcus multilocularis proto oncogene serine:threonine protein kinase 0.016 0.2753 0.7886
Echinococcus granulosus homeodomain interacting protein kinase 3 0.017 0.2996 0.8581
Onchocerca volvulus 0.0169 0.2973 1
Schistosoma mansoni serine/threonine protein kinase 0.016 0.2753 0.7886
Loa Loa (eye worm) CDC7 protein kinase 0.0118 0.1682 0.1682
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0307 0.0879
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0447 1 1
Giardia lamblia Kinase, CMGC CLK 0.0063 0.0307 0.1826
Loa Loa (eye worm) camk/mapkapk/mnk protein kinase 0.0409 0.9043 0.9043
Schistosoma mansoni hypothetical protein 0.0189 0.3491 1
Brugia malayi Serine/threonine-protein kinase Pim-3 0.016 0.2753 0.2753
Giardia lamblia Kinase, CDC7 0.0118 0.1682 1
Trichomonas vaginalis CMGC family protein kinase 0.0118 0.1682 1
Brugia malayi hypothetical protein 0.0169 0.2973 0.2973
Leishmania major protein kinase, putative 0.0063 0.0307 1
Onchocerca volvulus 0.0118 0.1682 0.5657
Echinococcus multilocularis 0.0059 0.0189 0.054
Echinococcus multilocularis 0.0063 0.0301 0.0862
Echinococcus multilocularis CDC7 cell division cycle 7 0.0118 0.1682 0.4817
Loa Loa (eye worm) CMGC/DYRK/HIPK protein kinase 0.017 0.2996 0.2996
Trypanosoma brucei kinetoplastid kinetochore protein 10 0.0063 0.0307 1
Echinococcus granulosus protein kinase 0.0063 0.0301 0.0862
Trichomonas vaginalis CMGC family protein kinase 0.0063 0.0307 0.1826
Brugia malayi probable protein kinase 0.0088 0.0921 0.0921
Loa Loa (eye worm) CMGC/CLK protein kinase 0.0063 0.0307 0.0307
Echinococcus granulosus rho-associated protein kinase 1 0.0147 0.2416 0.692
Entamoeba histolytica protein kinase domain containing protein 0.017 0.2996 1
Trypanosoma brucei kinetoplastid kinetochore protein 19 0.0063 0.0307 1
Onchocerca volvulus Serine\/threonine protein kinase homolog 0.016 0.2753 0.926
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0063 0.0307 1
Schistosoma mansoni protein kinase 0.0088 0.0921 0.2639
Schistosoma mansoni serine/threonine protein kinase 0.0063 0.0307 0.0879
Brugia malayi Protein kinase domain containing protein 0.016 0.2753 0.2753
Loa Loa (eye worm) hypothetical protein 0.0169 0.2973 0.2973
Plasmodium vivax serine/threonine kinase-1, putative 0.0063 0.0307 1
Loa Loa (eye worm) hypothetical protein 0.0059 0.0189 0.0189
Echinococcus granulosus serine:threonine protein kinase mig 15 0.0083 0.0803 0.2301
Leishmania major protein kinase, putative 0.0063 0.0307 1
Echinococcus granulosus CDC7 cell division cycle 7 0.0118 0.1682 0.4817
Echinococcus multilocularis homeodomain interacting protein kinase 3 0.017 0.2996 0.8581
Schistosoma mansoni serine/threonine protein kinase 0.0118 0.1682 0.4817
Trypanosoma cruzi kinetoplastid kinetochore protein 10, putative 0.0063 0.0307 1
Onchocerca volvulus 0.0118 0.1682 0.5657
Echinococcus granulosus hypothetical protein 0.0059 0.0189 0.054
Schistosoma mansoni serine/threonine protein kinase 0.0147 0.2416 0.692
Brugia malayi Homeodomain interacting protein kinase protein 1 0.017 0.2996 0.2996
Trichomonas vaginalis CMGC family protein kinase 0.0118 0.1682 1
Loa Loa (eye worm) CAMK/PIM protein kinase 0.016 0.2753 0.2753

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 50 uM Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay ChEMBL. 24334150

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

No literature references available for this target.

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