Detailed information for compound 1641658

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 519.868 | Formula: C22H28BrClN8
  • H donors: 2 H acceptors: 3 LogP: 4.74 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 2
  • SMILES: Clc1cc(NCCN2CCCC2)c(c(c1)N1CCN(CC1)c1ncnc2c1c(Br)n[nH]2)C
  • InChi: 1S/C22H28BrClN8/c1-15-17(25-4-7-30-5-2-3-6-30)12-16(24)13-18(15)31-8-10-32(11-9-31)22-19-20(23)28-29-21(19)26-14-27-22/h12-14,25H,2-11H2,1H3,(H,26,27,28,29)
  • InChiKey: VPUFQSGUFCOEEC-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, 70kDa, polypeptide 1 Starlite/ChEMBL References
Homo sapiens v-akt murine thymoma viral oncogene homolog 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/AKT protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium vivax rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Toxoplasma gondii AGC kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum Sodium/potassium-transporting ATPase subunit beta-1, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi Protein kinase B Get druggable targets OG5_126635 All targets in OG5_126635
Neospora caninum Ribosomal protein S6 kinase alpha-6 (EC 2.7.11.1), related Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi p70 ribosomal S6 kinase beta Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma congolense rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium knowlesi RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium falciparum RAC-beta serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Loa Loa (eye worm) AGC/RSK/P70 protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K04456 RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis rac serine:threonine kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma cruzi rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis Glutaredoxin protein 5 Get druggable targets OG5_126635 All targets in OG5_126635
Giardia lamblia Kinase, AGC PKA Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium berghei rac-beta serine/threonine protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus calcium:calmodulin dependent protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase 2, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei rac serine-threonine kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica PH domain containing protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Trypanosoma brucei gambiense rac serine-threonine kinase, putative,protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine threonine protein kinase nrc Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma mansoni serine/threonine-protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K08792 serum/glucocorticoid regulated kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum ko:K07390 monothiol glutaredoxin, putative Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus serine/threonine protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans likely protein kinase similar to S. cerevisiae YPK2 (YMR104C) Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Plasmodium yoelii kinase Akt/PKB-related Get druggable targets OG5_126635 All targets in OG5_126635
Schistosoma japonicum RAC serine/threonine-protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus sodium:potassium dependent atpase beta subunit Get druggable targets OG5_126635 All targets in OG5_126635
Echinococcus granulosus nervana 2 Get druggable targets OG5_126635 All targets in OG5_126635
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126635 All targets in OG5_126635
Candida albicans protein kinase Get druggable targets OG5_126635 All targets in OG5_126635
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
Schistosoma mansoni nuclear hormone receptor 0.0352 0.1844 0.1709
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0058 0.0149 0.0009
Brugia malayi Steroid receptor seven-up type 2 0.0747 0.4119 1
Loa Loa (eye worm) hypothetical protein 0.0747 0.4119 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0352 0.1844 0.4275
Brugia malayi nuclear hormone receptor family member nhr-6 0.0352 0.1844 0.4013
Brugia malayi nuclear hormone receptor 0.0747 0.4119 1
Echinococcus multilocularis FTZ F1 alpha 0.0747 0.4119 1
Schistosoma mansoni RAR-like nuclear receptor 0.0747 0.4119 0.4022
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0747 0.4119 1
Loa Loa (eye worm) hypothetical protein 0.0747 0.4119 1
Entamoeba histolytica protein kinase, putative 0.0088 0.0319 0.9224
Loa Loa (eye worm) hypothetical protein 0.0352 0.1844 0.4013
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0395 0.2087 0.4654
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0747 0.4119 1
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0058 0.0149 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0747 0.4119 0.4022
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0352 0.1844 0.4275
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0395 0.2087 0.4888
Loa Loa (eye worm) hypothetical protein 0.0352 0.1844 0.4013
Brugia malayi Nuclear hormone receptor-like 1 0.0395 0.2087 0.4654
Brugia malayi conserved hypotetical protein 0.0352 0.1844 0.4013
Loa Loa (eye worm) hypothetical protein 0.0395 0.2087 0.4654
Onchocerca volvulus 0.0747 0.4119 1
Brugia malayi steroid hormone receptor 0.0747 0.4119 1
Echinococcus multilocularis rac serine:threonine kinase 0.0061 0.0163 0.0045
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0352 0.1844 0.4275
Entamoeba histolytica PH domain containing protein kinase, putative 0.0061 0.0163 0.0776
Echinococcus multilocularis thyroid hormone receptor alpha 0.0747 0.4119 1
Echinococcus granulosus thyroid hormone receptor alpha 0.0352 0.1844 0.4275
Echinococcus granulosus ecdysone induced protein 78C 0.0747 0.4119 1
Brugia malayi orphan nuclear receptor NR2E1 0.0352 0.1844 0.4013
Loa Loa (eye worm) hypothetical protein 0.0747 0.4119 1
Brugia malayi nuclear hormone receptor 0.0352 0.1844 0.4013
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0747 0.4119 1
Brugia malayi hypothetical protein 0.0395 0.2087 0.4654
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0747 0.4119 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0352 0.1844 0.4013
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0747 0.4119 1
Giardia lamblia Kinase, AGC PKA 0.0058 0.0149 0.5
Brugia malayi nuclear receptor RXR 0.0395 0.2087 0.4654
Loa Loa (eye worm) hypothetical protein 0.0352 0.1844 0.4013
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0747 0.4119 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0747 0.4119 0.4022
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0747 0.4119 1
Loa Loa (eye worm) hypothetical protein 0.0352 0.1844 0.4013
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0747 0.4119 0.4022
Schistosoma mansoni nuclear receptor 0.0352 0.1844 0.1709
Brugia malayi photoreceptor-specific nuclear receptor 0.0747 0.4119 1
Entamoeba histolytica protein kinase, putative 0.009 0.0333 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0747 0.4119 0.4022
Brugia malayi Nuclear hormone receptor E75 0.0352 0.1844 0.4013
Brugia malayi Nuclear hormone receptor E75 0.0352 0.1844 0.4013
Echinococcus granulosus FTZ F1 alpha 0.0747 0.4119 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0352 0.1844 0.4275
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0747 0.4119 1
Loa Loa (eye worm) hypothetical protein 0.0352 0.1844 0.4013
Schistosoma mansoni nuclear receptor 0.0352 0.1844 0.1709
Loa Loa (eye worm) hypothetical protein 0.0352 0.1844 0.4013
Trypanosoma brucei rac serine-threonine kinase, putative 0.009 0.0333 0.5
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0395 0.2087 0.4888
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0747 0.4119 0.4022
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0747 0.4119 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0747 0.4119 1
Loa Loa (eye worm) hypothetical protein 0.0352 0.1844 0.4013
Loa Loa (eye worm) hypothetical protein 0.0352 0.1844 0.4013
Brugia malayi nuclear hormone receptor family member odr-7 0.0352 0.1844 0.4013
Echinococcus granulosus serine threonine protein kinase nrc 0.0058 0.0149 0.0009
Schistosoma mansoni nuclear receptor nhr-48 0.0352 0.1844 0.1709
Schistosoma mansoni retinoic acid receptor RXR 0.0747 0.4119 0.4022
Loa Loa (eye worm) AGC/AKT protein kinase 0.009 0.0333 0.0038
Loa Loa (eye worm) DR-78 0.0352 0.1844 0.4013
Trichomonas vaginalis AGC family protein kinase 0.009 0.0333 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0747 0.4119 1
Loa Loa (eye worm) hypothetical protein 0.0747 0.4119 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0747 0.4119 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0747 0.4119 1
Toxoplasma gondii AGC kinase 0.0088 0.0319 0.5
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0747 0.4119 1
Loa Loa (eye worm) hypothetical protein 0.0352 0.1844 0.4013
Brugia malayi Nuclear hormone receptor-like 1 0.0747 0.4119 1
Brugia malayi ecdysteroid receptor 0.0747 0.4119 1
Brugia malayi Protein kinase domain containing protein 0.009 0.0333 0.0038
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0747 0.4119 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0747 0.4119 1
Trichomonas vaginalis AGC family protein kinase 0.009 0.0333 1
Loa Loa (eye worm) hypothetical protein 0.0352 0.1844 0.4013
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0352 0.1844 0.4275
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0747 0.4119 1
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0058 0.0149 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0747 0.4119 1
Loa Loa (eye worm) hypothetical protein 0.0747 0.4119 1
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0061 0.0163 1
Echinococcus granulosus serine/threonine protein kinase 0.0061 0.0163 0.0045
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0747 0.4119 1
Loa Loa (eye worm) hypothetical protein 0.0395 0.2087 0.4654
Brugia malayi Nuclear hormone receptor-like 1 0.0395 0.2087 0.4654
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0058 0.0149 0.0009
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0747 0.4119 1
Schistosoma mansoni thyroid hormone receptor 0.0747 0.4119 0.4022
Brugia malayi hypothetical protein 0.0352 0.1844 0.4013
Loa Loa (eye worm) hypothetical protein 0.0395 0.2087 0.4654
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0747 0.4119 1
Loa Loa (eye worm) hypothetical protein 0.0395 0.2087 0.4654
Onchocerca volvulus Bile acid receptor homolog 0.0747 0.4119 1
Trichomonas vaginalis AGC family protein kinase 0.009 0.0333 1
Trichomonas vaginalis AGC family protein kinase 0.009 0.0333 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0352 0.1844 0.4275
Onchocerca volvulus Protein ultraspiracle homolog 0.0747 0.4119 1
Schistosoma mansoni coup transcription factor 0.0747 0.4119 0.4022
Loa Loa (eye worm) hypothetical protein 0.0352 0.1844 0.4013
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0352 0.1844 0.1709
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0747 0.4119 1
Trypanosoma cruzi Protein kinase B 0.0061 0.0163 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0747 0.4119 1
Loa Loa (eye worm) hypothetical protein 0.0395 0.2087 0.4654
Brugia malayi ecdysone receptor 0.0352 0.1844 0.4013
Loa Loa (eye worm) nuclear receptor NHR-67 0.0352 0.1844 0.4013
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0747 0.4119 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0395 0.2087 0.1956
Brugia malayi tailless protein 0.0352 0.1844 0.4013
Loa Loa (eye worm) steroid hormone receptor 0.0747 0.4119 1
Brugia malayi nuclear receptor NHR-88 0.0747 0.4119 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0747 0.4119 1
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0352 0.1844 0.4275
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0747 0.4119 0.4022
Brugia malayi nuclear receptor NHR-88 0.0352 0.1844 0.4013
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0352 0.1844 0.4275
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0352 0.1844 0.4275
Schistosoma mansoni nuclear hormone receptor 0.0352 0.1844 0.1709
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0747 0.4119 1
Brugia malayi nuclear receptor NHR-67 0.0352 0.1844 0.4013
Trichomonas vaginalis AGC family protein kinase 0.009 0.0333 1
Loa Loa (eye worm) hypothetical protein 0.0352 0.1844 0.4013
Loa Loa (eye worm) hypothetical protein 0.0747 0.4119 1
Brugia malayi hypothetical protein 0.0352 0.1844 0.4013
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0747 0.4119 1
Entamoeba histolytica protein kinase, putative 0.009 0.0333 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0747 0.4119 1
Loa Loa (eye worm) nuclear hormone receptor 0.0352 0.1844 0.4013
Entamoeba histolytica PH domain containing protein kinase, putative 0.0061 0.0163 0.0776
Schistosoma mansoni nuclear hormone receptor 0.0747 0.4119 0.4022
Brugia malayi nuclear receptor RXR 0.0352 0.1844 0.4013
Loa Loa (eye worm) hypothetical protein 0.0352 0.1844 0.4013
Loa Loa (eye worm) hypothetical protein 0.0747 0.4119 1
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0747 0.4119 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0747 0.4119 1
Schistosoma mansoni zinc finger protein 0.0352 0.1844 0.1709
Echinococcus multilocularis ecdysone induced protein 78C 0.0747 0.4119 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0747 0.4119 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0747 0.4119 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0352 0.1844 0.4013
Loa Loa (eye worm) hypothetical protein 0.0747 0.4119 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0747 0.4119 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0395 0.2087 0.1956
Trichomonas vaginalis AGC family protein kinase 0.009 0.0333 1
Brugia malayi hypothetical protein 0.0395 0.2087 0.4654
Echinococcus multilocularis nuclear receptor nhr 48 0.0352 0.1844 0.4275
Schistosoma mansoni thyroid hormone receptor 0.0747 0.4119 0.4022
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0747 0.4119 1
Trichomonas vaginalis AGC family protein kinase 0.009 0.0333 1
Echinococcus granulosus nuclear receptor nhr 48 0.0352 0.1844 0.4275
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0747 0.4119 0.4022

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 nM Inhibition of p70S6K after 3 hrs by luciferase based chemiluminescence assay ChEMBL. 22450127
IC50 (binding) = 42 nM Inhibition of AKT1 after 3 hrs by luciferase based chemiluminescence assay ChEMBL. 22450127
IC50 (binding) = 94 nM Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human A549 cells after 3 hrs by chemiluminescence assay ChEMBL. 22450127
IC50 (binding) = 446 nM Inhibition of p70S6K-mediated ribosomal protein S6 phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay ChEMBL. 22450127
IC50 (binding) = 1271 nM Inhibition of AKT1-mediated GSK3beta phosphorylation in human PC3 cells after 3 hrs by chemiluminescence assay ChEMBL. 22450127

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.

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