Detailed information for compound 1761798

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.451 | Formula: C19H19N5O3S
  • H donors: 2 H acceptors: 4 LogP: 2.05 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1cc2c(cc1c1cnn(c1)C)[nH]nc2c1cccc(c1)S(=O)(=O)N
  • InChi: 1S/C19H19N5O3S/c1-3-27-18-9-16-17(8-15(18)13-10-21-24(2)11-13)22-23-19(16)12-5-4-6-14(7-12)28(20,25)26/h4-11H,3H2,1-2H3,(H,22,23)(H2,20,25,26)
  • InChiKey: NKFDCMFJEHBWMX-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 mitogen-activated protein kinase 8 Starlite/ChEMBL References
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
Echinococcus multilocularis dual specificity serine:threonine tyrosine Get druggable targets OG5_129339 All targets in OG5_129339
Brugia malayi Stress-activated protein kinase jnk-1 Get druggable targets OG5_129677 All targets in OG5_129677
Brugia malayi Protein kinase domain containing protein 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
Schistosoma mansoni dual specificity serine/threonine tyrosine 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
Echinococcus multilocularis c Jun NH2 terminal kinase Get druggable targets OG5_129677 All targets in OG5_129677
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
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Loa Loa (eye worm) TTK protein kinase Get druggable targets OG5_129339 All targets in OG5_129339
Giardia lamblia Kinase, TTK 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
Candida albicans protein threonine/tyrosine kinase Get druggable targets OG5_129339 All targets in OG5_129339
Schistosoma japonicum IPR000164,Histone H3;IPR009072,Histone-fold,domain-containing Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_129677 All targets in OG5_129677
Echinococcus granulosus c-Jun N-terminal kinases Get druggable targets OG5_129677 All targets in OG5_129677
Schistosoma japonicum ko:K04440 c-Jun N-terminal kinase, putative Get druggable targets OG5_129677 All targets in OG5_129677
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 0.0026 0.0349 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0088 0.2708 0.5
Echinococcus multilocularis c Jun NH2 terminal kinase 0.0279 1 1
Echinococcus multilocularis dual specificity serine:threonine tyrosine 0.0088 0.2708 0.176
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0349 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0349 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0279 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.115 0.0831
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0349 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0088 0.2708 0.5
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0349 0.5
Echinococcus granulosus c-Jun N-terminal kinases 0.0279 1 1
Schistosoma mansoni dual specificity serine/threonine tyrosine kinase 0.0088 0.2708 0.176
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0349 0.5
Loa Loa (eye worm) TTK protein kinase 0.0088 0.2708 0.2445
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.115 0.115
Loa Loa (eye worm) CMGC/MAPK/JNK protein kinase 0.0279 1 1
Brugia malayi Protein kinase domain containing protein 0.0088 0.2708 0.2708
Brugia malayi hypothetical protein 0.0026 0.0349 0.0349
Echinococcus granulosus dual specificity serine:threonine tyrosine 0.0088 0.2708 0.176
Leishmania major hypothetical protein, conserved 0.0026 0.0349 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0349 0.5
Giardia lamblia Kinase, TTK 0.0088 0.2708 0.5
Onchocerca volvulus Dual specificity protein kinase TTK homolog 0.0088 0.2708 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.06 nM Inhibition of MPS1 (unknown origin) using biotin-labeled AGAGLARHTDDEMTGYVA as substrate after 90 mins by DELFIA ChEMBL. 23634759
IC50 (binding) = 85.8 nM Inhibition of FLAG-tagged MPS1 phosphorylation in human RERF-LC-AI Tet-off cells after 3 hrs ChEMBL. 23634759
IC50 (binding) = 93.7 nM Inhibition of JNK1 (unknown origin) using ATF2 as substrate measured after 1 hr by ELISA ChEMBL. 23634759
IC50 (functional) = 1020 nM Antiproliferative activity against human A549 cells after 72 hrs by WST8 assay ChEMBL. 23634759
Inhibition (binding) > 50 % Inhibition of human FLT3 at 1 uM relative to control ChEMBL. 23634759
Inhibition (binding) > 50 % Inhibition of human AURKA at 1 uM relative to control ChEMBL. 23634759

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23634759

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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