Detailed information for compound 1996635

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.5 | Formula: C24H25N7O3
  • H donors: 2 H acceptors: 5 LogP: 1.73 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(n1)n1C(C)CCNC(=O)c1c2)Nc1cnc2c(c1)cnn2C1CCOCC1
  • InChi: 1S/C24H25N7O3/c1-14-4-7-25-24(33)20-11-15-2-3-19(29-22(15)30(14)20)23(32)28-17-10-16-12-27-31(21(16)26-13-17)18-5-8-34-9-6-18/h2-3,10-14,18H,4-9H2,1H3,(H,25,33)(H,28,32)
  • InChiKey: HHBAYTAFBOSZPX-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 ribosomal protein S6 kinase, 90kDa, polypeptide 3 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi ribosomal protein S6 kinase alpha 3 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
Candida albicans Serine/threonine protein kinase 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
Schistosoma japonicum IPR000719,Protein kinase,domain-containing 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
Schistosoma mansoni serine/threonine protein kinase 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
Candida albicans Serine/threonine protein kinase 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
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
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 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
Leishmania braziliensis rac serine-threonine kinase, putative,protein kinase, putative 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
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
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0081 0.5091 0.5091
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0081 0.5091 0.5091
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0081 0.5091 0.6557
Schistosoma mansoni coup transcription factor 0.0081 0.5091 0.5091
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0081 0.5091 0.5091
Schistosoma mansoni RAR-like nuclear receptor 0.0081 0.5091 0.5091
Schistosoma mansoni nuclear hormone receptor 0.0081 0.5091 0.5091
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0081 0.5091 0.5091
Brugia malayi steroid hormone receptor 0.0081 0.5091 0.6557
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0081 0.5091 0.5091
Brugia malayi Nuclear hormone receptor-like 1 0.0081 0.5091 0.6557
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0081 0.5091 0.5091
Onchocerca volvulus 0.0081 0.5091 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0081 0.5091 0.5091
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0101 0.7764 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0081 0.5091 0.6557
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0081 0.5091 0.5091
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0081 0.5091 0.6557
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0081 0.5091 0.5091
Echinococcus multilocularis ecdysone induced protein 78C 0.0081 0.5091 0.5091
Schistosoma mansoni serine/threonine protein kinase 0.0118 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0081 0.5091 0.6557
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0081 0.5091 0.5091
Loa Loa (eye worm) hypothetical protein 0.0081 0.5091 0.5091
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0081 0.5091 0.6557
Echinococcus multilocularis thyroid hormone receptor alpha 0.0081 0.5091 0.5091
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0081 0.5091 0.5091
Brugia malayi ecdysteroid receptor 0.0081 0.5091 0.6557
Echinococcus granulosus ecdysone induced protein 78C 0.0081 0.5091 0.5091
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0081 0.5091 0.5091
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0081 0.5091 0.6557
Schistosoma mansoni thyroid hormone receptor 0.0081 0.5091 0.5091
Loa Loa (eye worm) hypothetical protein 0.0081 0.5091 0.5091
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0081 0.5091 0.5091
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0081 0.5091 0.5091
Loa Loa (eye worm) hypothetical protein 0.0081 0.5091 0.5091
Onchocerca volvulus Protein ultraspiracle homolog 0.0081 0.5091 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0081 0.5091 0.6557
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0081 0.5091 0.5091
Loa Loa (eye worm) steroid hormone receptor 0.0081 0.5091 0.5091
Schistosoma mansoni steroid hormone receptor ad4bp 0.0081 0.5091 0.5091
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0081 0.5091 0.5091
Loa Loa (eye worm) hypothetical protein 0.0081 0.5091 0.5091
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0081 0.5091 0.5091
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0118 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0081 0.5091 0.6557
Giardia lamblia Kinase, AGC AKT 0.0101 0.7764 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0081 0.5091 0.6557
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0081 0.5091 0.5091
Brugia malayi nuclear receptor NHR-88 0.0081 0.5091 0.6557
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0081 0.5091 0.6557
Loa Loa (eye worm) hypothetical protein 0.0081 0.5091 0.5091
Echinococcus granulosus FTZ F1 alpha 0.0081 0.5091 0.5091
Loa Loa (eye worm) hypothetical protein 0.0081 0.5091 0.5091
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0081 0.5091 0.5091
Loa Loa (eye worm) hypothetical protein 0.0081 0.5091 0.5091
Brugia malayi Steroid receptor seven-up type 2 0.0081 0.5091 0.6557
Schistosoma mansoni thyroid hormone receptor 0.0081 0.5091 0.5091
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0081 0.5091 0.6557
Schistosoma mansoni retinoic acid receptor RXR 0.0081 0.5091 0.5091
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0081 0.5091 0.5091
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0081 0.5091 0.5091
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0081 0.5091 0.5091
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0118 1 1
Brugia malayi ribosomal protein S6 kinase alpha 3 0.0101 0.7764 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0081 0.5091 0.5091
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0081 0.5091 0.5091
Loa Loa (eye worm) hypothetical protein 0.0081 0.5091 0.5091
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0081 0.5091 0.6557
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0081 0.5091 0.5091
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0081 0.5091 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0081 0.5091 0.5
Brugia malayi nuclear hormone receptor 0.0081 0.5091 0.6557
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0081 0.5091 0.6557
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0081 0.5091 0.5091
Echinococcus multilocularis FTZ F1 alpha 0.0081 0.5091 0.5091
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0081 0.5091 0.6557

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.3 nM BindingDB_Patents: Kinase Glo Assay. Human RSK2 protein, purchased from Invitrogen, is used to measure kinase activity utilizing Kinase Glo Plus (Promega) a homogeneous assay technology, which uses a luciferin-luciferase based ATP detection reagent to quantify residual ATP. The assay is performed using 0.75 nM His-RSK2, 0.75 uM ATP and 1.0 uM S6 Kinase/RSK Substrate Peptide 1 (Upstate, catalog #12-124), in assay buffer consisting of 25 mM HEPES, pH 7.5, 10 mM MgCl2, 5 mM MnCl2, 50 mM KCl, 0.2% BSA, 0.01% CHAPS, 100 uM Na3VO4, 0.5 mM DTT, and 1% DMSO. Solutions of test compounds at various concentrations are prepared by 1:3 fold serial dilution of a 1 mM solution of compound in DMSO. The DMSO solutions are further diluted with assay buffer to a final concentration of DMSO of 5%.The assay is performed in a 384 well, white, non-binding plate (Corning, catalogue #3574). Solutions of test compounds (10 uL) are transferred to a dry assay plate, followed by addition of 20 uL kinase. ChEMBL. No reference

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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