Detailed information for compound 1063268

Basic information

Technical information
  • TDR Targets ID: 1063268
  • Name: N-[4-[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3- yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan amide
  • MW: 410.536 | Formula: C21H26N6OS
  • H donors: 3 H acceptors: 4 LogP: 4.86 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)Nc1ccc(cc1)Sc1nc(Nc2n[nH]c(c2)C)cc(n1)C(C)(C)C
  • InChi: 1S/C21H26N6OS/c1-6-19(28)22-14-7-9-15(10-8-14)29-20-23-16(21(3,4)5)12-17(25-20)24-18-11-13(2)26-27-18/h7-12H,6H2,1-5H3,(H,22,28)(H2,23,24,25,26,27)
  • InChiKey: KMWZKNHCFZNBFL-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]-2-pyrimidinyl]thio]phenyl]propanamide
  • N-[4-[[4-tert-butyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]thio]phenyl]propionamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens aurora kinase B Starlite/ChEMBL References
Homo sapiens aurora kinase A Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6 , putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely protein kinase similar to S. cerevisiae IPL1 (YPL209C) Aurora protein kinase involved in regulating kinetochore-microtubu Get druggable targets OG5_127024 All targets in OG5_127024
Neospora caninum hypothetical protein Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium yoelii putative protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania donovani Aurora I-related kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica serine/threonine- protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine-protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium hominis protein kinase (EC 2.7.1.-) p46XlEg22 Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase , putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania major protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma brucei gambiense protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania braziliensis protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania mexicana protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma congolense aurora B kinase Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi serine/threonine kinase 12 Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium knowlesi serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Leishmania infantum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium vivax serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase 12, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi aurora B kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Toxoplasma gondii aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) AUR protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium berghei serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K08850 aurora kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Plasmodium falciparum serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis AGC family protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei mitogen-activated protein kinase 5 aurora kinase B 303 aa 299 aa 22.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Entamoeba histolytica hypothetical protein 0.0096 0.2502 0.6374
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0119 0.333 0.8483
Loa Loa (eye worm) hypothetical protein 0.0041 0.056 0.0922
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0136 0.3926 0.5
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0119 0.333 0.8483
Toxoplasma gondii aurora kinase 0.0136 0.3926 1
Schistosoma mansoni serine/threonine protein kinase 0.0136 0.3926 0.5688
Schistosoma mansoni protein kinase 0.0136 0.3926 0.5688
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0083 0.206 0.5248
Entamoeba histolytica protein kinase, putative 0.0136 0.3926 1
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0043 0.0632 0.1609
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0055 0.1073 0.2734
Loa Loa (eye worm) AUR protein kinase 0.0136 0.3926 0.6463
Echinococcus multilocularis phosphatidylinositol 4,5 bisphosphate 3 kinase 0.0221 0.6902 0.6902
Trypanosoma cruzi phosphatidylinositol 3-kinase, putative 0.0035 0.0368 0.0936
Entamoeba histolytica protein kinase , putative 0.0136 0.3926 1
Trichomonas vaginalis AGC family protein kinase 0.0136 0.3926 1
Trichomonas vaginalis phosphatidylinositol kinase, putative 0.0043 0.0632 0.1609
Loa Loa (eye worm) phosphatidylinositol 3 0.0035 0.0368 0.0605
Entamoeba histolytica protein kinase domain containing protein 0.0136 0.3926 1
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0136 0.3926 1
Loa Loa (eye worm) AUR protein kinase 0.0136 0.3926 0.6463
Plasmodium falciparum serine/threonine protein kinase, putative 0.0136 0.3926 0.5
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0096 0.2502 0.6374
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0136 0.3926 1
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0136 0.3926 1
Brugia malayi serine/threonine protein kinase 6 0.0136 0.3926 1
Loa Loa (eye worm) phosphatidylinositol 3 0.0197 0.6074 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0119 0.333 0.8483
Brugia malayi serine/threonine-protein kinase 6 0.0136 0.3926 1
Trypanosoma brucei phosphatidylinositol 3-kinase, putative 0.0043 0.0632 0.1609
Echinococcus multilocularis aurora kinase A 0.0136 0.3926 0.3926
Entamoeba histolytica phosphatidylinositol 3-kinase 1, putative 0.0112 0.3066 0.7811
Trichomonas vaginalis AGC family protein kinase 0.0136 0.3926 1
Trypanosoma brucei aurora B kinase 0.0136 0.3926 1
Leishmania major protein kinase, putative 0.0136 0.3926 1
Trichomonas vaginalis AGC family protein kinase 0.0136 0.3926 1
Trypanosoma cruzi phosphatidylinositol 3-kinase 2, putative 0.0119 0.333 0.8483
Brugia malayi serine/threonine kinase 12 0.0136 0.3926 1
Trypanosoma cruzi aurora B kinase, putative 0.0136 0.3926 1
Giardia lamblia Aurora kinase 0.0136 0.3926 1
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit gamma, putative 0.0119 0.333 0.8483
Trichomonas vaginalis phosphatidylinositol 3-kinase class, putative 0.0043 0.0632 0.1609
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0043 0.0632 0.0915
Trypanosoma cruzi hypothetical protein, conserved 0.0107 0.2891 0.7363
Entamoeba histolytica protein kinase, putative 0.0136 0.3926 1
Brugia malayi phosphoinositide 3'-hydroxykinase p110-alpha subunit, putative 0.0101 0.2703 0.6885
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0119 0.333 0.8483
Trichomonas vaginalis AGC family protein kinase 0.0136 0.3926 1
Leishmania major hypothetical protein, conserved 0.0114 0.3155 0.8036
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0136 0.3926 0.3926
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0083 0.206 0.5248
Giardia lamblia Phosphoinositide-3-kinase, class 3 0.0031 0.0223 0.0569
Echinococcus multilocularis DNA dependent protein kinase catalytic subunit 0.0309 1 1
Trypanosoma cruzi phosphatidylinositol 3-kinase vps34-like 0.0043 0.0632 0.1609
Trichomonas vaginalis phopsphatidylinositol 3-kinase, drosophila, putative 0.0119 0.333 0.8483
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0043 0.0632 0.1609
Giardia lamblia Phosphoinositide-3-kinase, catalytic, alpha polypeptide 0.006 0.1232 0.3139
Echinococcus multilocularis phosphatidylinositol 4 phosphate 3 kinase C2 0.0079 0.1902 0.1902
Loa Loa (eye worm) AUR protein kinase 0.0136 0.3926 0.6463
Echinococcus granulosus phosphatidylinositol 45 bisphosphate 3 kinase 0.0221 0.6902 0.6902
Echinococcus granulosus aurora kinase A 0.0136 0.3926 0.3926
Schistosoma mansoni phosphatidylinositol-45-bisphosphate 3-kinase catalytic subunit alpha PI3K 0.0221 0.6902 1
Entamoeba histolytica phosphatidylinositol 3-kinase, putative 0.0043 0.0632 0.1609
Trichomonas vaginalis phosphatidylinositol 3-kinase catalytic subunit alpha, beta, delta, putative 0.0043 0.0632 0.1609
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0136 0.3926 0.3926
Brugia malayi Phosphatidylinositol 3- and 4-kinase family protein 0.0079 0.1902 0.4844
Echinococcus granulosus phosphatidylinositol 4 phosphate 3 kinase C2 0.0079 0.1902 0.1902
Loa Loa (eye worm) hypothetical protein 0.0079 0.1902 0.3131

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 2 uM Antiproliferative activity against human COLO205 cells by [3H]thymidine uptake assay ChEMBL. 19447622
Ki (binding) = 10 nM Inhibition of Aurora-A by coupled assay ChEMBL. 19447622
Ki (binding) = 115 nM Inhibition of Aurora-B ChEMBL. 19447622

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 19447622

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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