Detailed information for compound 1996637

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 473.527 | Formula: C25H27N7O3
  • H donors: 2 H acceptors: 5 LogP: 2.16 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(n1)n1CC(C)(C)CNC(=O)c1c2)Nc1cnc2c(c1)cnn2C1CCOCC1
  • InChi: 1S/C25H27N7O3/c1-25(2)13-27-24(34)20-10-15-3-4-19(30-22(15)31(20)14-25)23(33)29-17-9-16-11-28-32(21(16)26-12-17)18-5-7-35-8-6-18/h3-4,9-12,18H,5-8,13-14H2,1-2H3,(H,27,34)(H,29,33)
  • InChiKey: ZISHPQSNRHWEJX-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
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
Schistosoma japonicum IPR000719,Protein kinase,domain-containing 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
Candida albicans Serine/threonine protein kinase 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
Brugia malayi ribosomal protein S6 kinase alpha 3 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 braziliensis rac serine-threonine kinase, putative,protein kinase, putative 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
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 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
Giardia lamblia Kinase, AGC AKT 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
Candida albicans 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
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
Echinococcus granulosus FTZ F1 alpha 0.0204 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0204 1 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0204 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0204 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0204 1 1
Loa Loa (eye worm) hypothetical protein 0.0204 1 1
Loa Loa (eye worm) AGC/RSK/RSK protein kinase 0.0118 0.1642 0.1092
Schistosoma mansoni steroid hormone receptor ad4bp 0.0204 1 1
Schistosoma mansoni nuclear hormone receptor 0.0204 1 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0204 1 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0204 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0204 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0204 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0204 1 1
Giardia lamblia Kinase, AGC AKT 0.0101 0 0.5
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0204 1 1
Loa Loa (eye worm) hypothetical protein 0.0204 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0204 1 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0204 1 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0204 1 1
Loa Loa (eye worm) hypothetical protein 0.0204 1 1
Loa Loa (eye worm) hypothetical protein 0.0204 1 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0204 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0204 1 1
Leishmania major rac serine-threonine kinase, putative,protein kinase, putative 0.0101 0 0.5
Schistosoma mansoni thyroid hormone receptor 0.0204 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0204 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0204 1 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0204 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0204 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0204 1 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0204 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0108 0.0618 0.0618
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0204 1 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0204 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0204 1 1
Loa Loa (eye worm) hypothetical protein 0.0204 1 1
Brugia malayi hypothetical protein 0.0108 0.0618 0.0618
Onchocerca volvulus Protein ultraspiracle homolog 0.0204 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0204 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0204 1 1
Onchocerca volvulus 0.0204 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0204 1 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0204 1 1
Brugia malayi nuclear receptor NHR-88 0.0204 1 1
Echinococcus granulosus ribosomal protein S6 kinase alpha 3 0.0118 0.1642 0.1092
Loa Loa (eye worm) hypothetical protein 0.0204 1 1
Schistosoma mansoni thyroid hormone receptor 0.0204 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0204 1 1
Echinococcus granulosus ecdysone induced protein 78C 0.0204 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0204 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0108 0.0618 0.0618
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0204 1 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0204 1 1
Loa Loa (eye worm) hypothetical protein 0.0204 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0204 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0204 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0204 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0204 1 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0204 1 1
Brugia malayi nuclear receptor RXR 0.0108 0.0618 0.0618
Schistosoma mansoni coup transcription factor 0.0204 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0204 1 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0204 1 1
Brugia malayi nuclear hormone receptor 0.0204 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0204 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0204 1 1
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0118 0.1642 0.1092
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0204 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0204 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0204 1 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0204 1 1
Brugia malayi steroid hormone receptor 0.0204 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0204 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0118 0.1642 0.1092
Brugia malayi Steroid receptor seven-up type 2 0.0204 1 1
Brugia malayi hypothetical protein 0.0108 0.0618 0.0618
Loa Loa (eye worm) hypothetical protein 0.0204 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0204 1 1
Loa Loa (eye worm) steroid hormone receptor 0.0204 1 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0204 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 62 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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