Detailed information for compound 1601544

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 338.361 | Formula: C18H18N4O3
  • H donors: 2 H acceptors: 3 LogP: 2.06 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)n1CCCNC(=O)c1c2)Nc1onc(c1C)C
  • InChi: 1S/C18H18N4O3/c1-10-11(2)21-25-18(10)20-16(23)13-5-4-12-8-15-17(24)19-6-3-7-22(15)14(12)9-13/h4-5,8-9H,3,6-7H2,1-2H3,(H,19,24)(H,20,23)
  • InChiKey: DTQBQXWGJKOUOS-UHFFFAOYSA-N  

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 ribosomal protein S6 kinase, 90kDa, polypeptide 3 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_128147 All targets in OG5_128147
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_128147 All targets in OG5_128147
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_128147 All targets in OG5_128147
Loa Loa (eye worm) AGC/RSK/RSK protein kinase Get druggable targets OG5_128147 All targets in OG5_128147
Brugia malayi ribosomal protein S6 kinase alpha 3 Get druggable targets OG5_128147 All targets in OG5_128147
Leishmania donovani rac serine-threonine kinase, putative Get druggable targets OG5_128147 All targets in OG5_128147
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 Get druggable targets OG5_128147 All targets in OG5_128147
Giardia lamblia Kinase, AGC AKT Get druggable targets OG5_128147 All targets in OG5_128147
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 Get druggable targets OG5_128147 All targets in OG5_128147
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_128147 All targets in OG5_128147
Schistosoma japonicum IPR000719,Protein kinase,domain-containing Get druggable targets OG5_128147 All targets in OG5_128147
Leishmania braziliensis rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_128147 All targets in OG5_128147
Candida albicans Serine/threonine protein kinase Get druggable targets OG5_128147 All targets in OG5_128147
Leishmania mexicana rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_128147 All targets in OG5_128147
Leishmania infantum rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_128147 All targets in OG5_128147
Schistosoma japonicum Ribosomal protein S6 kinase alpha-2, putative Get druggable targets OG5_128147 All targets in OG5_128147

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
Trichomonas vaginalis dihydropyrimidine dehydrogenase, putative 0.0533 0.3827 1
Brugia malayi ribosomal protein S6 kinase alpha 3 0.0101 0.0625 0.0625
Brugia malayi Zinc finger, C2H2 type family protein 0.0533 0.3827 0.3827
Mycobacterium tuberculosis Probable dihydroorotate dehydrogenase PyrD 0.1364 1 0.5
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0533 0.3827 1
Mycobacterium ulcerans dihydroorotate dehydrogenase 2 0.1364 1 0.5
Schistosoma mansoni dihydroorotate dehydrogenase 0.1364 1 1
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0118 0.075 0.196
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0118 0.075 0.196
Schistosoma mansoni serine/threonine protein kinase 0.0118 0.075 0.075
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0533 0.3827 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0533 0.3827 1
Echinococcus granulosus dihydropyrimidine dehydrogenase NADP 0.0533 0.3827 1
Trypanosoma brucei dihydroorotate dehydrogenase (fumarate) 0.1364 1 1
Leishmania major dihydroorotate dehydrogenase 0.1364 1 1
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0118 0.075 1
Mycobacterium leprae Probable dihydroorotate dehydrogenase PyrD 0.1364 1 0.5
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0533 0.3827 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0533 0.3827 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0533 0.3827 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1364 1 1
Trypanosoma cruzi dihydroorotate dehydrogenase (fumarate), putative 0.1364 1 1
Echinococcus multilocularis dihydropyrimidine dehydrogenase (NADP+) 0.0533 0.3827 1
Trypanosoma cruzi dihydroorotate dehydrogenase, putative 0.1364 1 1
Plasmodium vivax dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1364 1 0.5
Entamoeba histolytica dihydropyrimidine dehydrogenase, putative 0.0533 0.3827 1
Giardia lamblia Kinase, AGC AKT 0.0101 0.0625 0.5
Plasmodium falciparum dihydroorotate dehydrogenase 0.1364 1 0.5
Wolbachia endosymbiont of Brugia malayi dihydroorotate dehydrogenase 2 0.1364 1 0.5
Brugia malayi Dihydroorotate dehydrogenase, mitochondrial precursor, putative 0.1364 1 1
Toxoplasma gondii dihydroorotate dehydrogenase reveal, putative 0.1364 1 1
Trichomonas vaginalis dihydroorotate dehydrogenase, putative 0.0533 0.3827 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 10000 nM Inhibition of human RSK2 ChEMBL. 22056746

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.