Detailed information for compound 1826683

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 484.614 | Formula: C24H32N6O3S
  • H donors: 1 H acceptors: 4 LogP: 3.36 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1Nc1ncc2c(n1)n(cc2)C1CCCCC1)N1CCN(CC1)S(=O)(=O)C
  • InChi: 1S/C24H32N6O3S/c1-33-22-16-20(28-12-14-29(15-13-28)34(2,31)32)8-9-21(22)26-24-25-17-18-10-11-30(23(18)27-24)19-6-4-3-5-7-19/h8-11,16-17,19H,3-7,12-15H2,1-2H3,(H,25,26,27)
  • InChiKey: JQXGHRCVPGFJEZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens TTK protein kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129339 All targets in OG5_129339
Candida albicans protein threonine/tyrosine kinase Get druggable targets OG5_129339 All targets in OG5_129339
Echinococcus multilocularis dual specificity serine:threonine tyrosine Get druggable targets OG5_129339 All targets in OG5_129339
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Loa Loa (eye worm) TTK protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Echinococcus granulosus dual specificity serine:threonine tyrosine Get druggable targets OG5_129339 All targets in OG5_129339
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase Get druggable targets OG5_129339 All targets in OG5_129339
Schistosoma japonicum ko:K05501 TetR/AcrR family transcriptional regulator, putative Get druggable targets OG5_129339 All targets in OG5_129339
Giardia lamblia Kinase, TTK Get druggable targets OG5_129339 All targets in OG5_129339
Onchocerca volvulus Dual specificity protein kinase TTK homolog Get druggable targets OG5_129339 All targets in OG5_129339
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
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 PAB1-binding protein , putative 0.0029 0.1525 0.5
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0087 1 0.5
Loa Loa (eye worm) TTK protein kinase 0.0087 1 1
Brugia malayi TAR-binding protein 0.0057 0.5602 0.5602
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.1525 0.5
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0087 1 1
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.1525 0.5
Leishmania major hypothetical protein, conserved 0.0029 0.1525 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0057 0.5602 0.4811
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.1525 0.5
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0087 1 1
Loa Loa (eye worm) TAR-binding protein 0.0057 0.5602 0.4811
Trichomonas vaginalis CAMK family protein kinase 0.0087 1 0.5
Giardia lamblia Kinase, TTK 0.0087 1 0.5
Loa Loa (eye worm) RNA binding protein 0.0057 0.5602 0.4811
Brugia malayi RNA binding protein 0.0057 0.5602 0.5602
Trichomonas vaginalis CAMK family protein kinase 0.0087 1 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.1525 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.1525 0.5
Brugia malayi hypothetical protein 0.0029 0.1525 0.1525
Brugia malayi RNA recognition motif domain containing protein 0.0057 0.5602 0.5602
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0087 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.1525 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 20 nM Inhibition of full-length Mps1 kinase (unknown origin) ChEMBL. 24183538
IC50 (functional) = 0.75 uM Cytotoxicity against human HCT116 cells ChEMBL. 24183538

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 24183538

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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