Detailed information for compound 2097034

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 426.903 | Formula: C20H23ClN8O
  • H donors: 3 H acceptors: 4 LogP: 3.33 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COCC(c1[nH]nc(c1)Nc1ccnc(n1)N(Cc1ccc2c(c1Cl)nc[nH]2)C)C
  • InChi: 1S/C20H23ClN8O/c1-12(10-30-3)15-8-17(28-27-15)25-16-6-7-22-20(26-16)29(2)9-13-4-5-14-19(18(13)21)24-11-23-14/h4-8,11-12H,9-10H2,1-3H3,(H,23,24)(H2,22,25,26,27,28)
  • InChiKey: SIXQNSLYMZXLPF-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 p21 protein (Cdc42/Rac)-activated kinase 4 Starlite/ChEMBL References
Homo sapiens aurora kinase A Starlite/ChEMBL References
Homo sapiens p21 protein (Cdc42/Rac)-activated kinase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Giardia lamblia Kinase, STE STE20 Get druggable targets OG5_127124 All targets in OG5_127124
Brugia malayi Protein kinase domain Get druggable targets OG5_127124 All targets in OG5_127124
Trichomonas vaginalis AGC family protein kinase 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
Entamoeba histolytica serine/threonine- protein kinase 6, 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
Entamoeba histolytica serine/threonine protein kinase 6, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Plasmodium yoelii putative protein kinase Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 Get druggable targets OG5_127124 All targets in OG5_127124
Loa Loa (eye worm) STE/STE20/PAKA protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Trichomonas vaginalis AGC family 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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus granulosus serine:threonine protein kinase PAK 4 Get druggable targets OG5_131977 All targets in OG5_131977
Leishmania mexicana 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
Loa Loa (eye worm) AUR protein kinase 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
Echinococcus granulosus aurora kinase A Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans serine-threonine kinase Get druggable targets OG5_127124 All targets in OG5_127124
Loa Loa (eye worm) STE/STE20/PAKA protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus multilocularis serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Giardia lamblia Aurora kinase Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase PAK 3, putative Get druggable targets OG5_127124 All targets in OG5_127124
Brugia malayi serine/threonine protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Brugia malayi p21/Cdc42/Rac1-activated kinase Get druggable targets OG5_127124 All targets in OG5_127124
Brugia malayi serine/threonine-protein kinase 6 Get druggable targets OG5_127024 All targets in OG5_127024
Candida albicans likely signal transduction kinase Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus multilocularis serine:threonine protein kinase PAK 3 Get druggable targets OG5_127124 All targets in OG5_127124
Candida albicans serine-threonine kinase Get druggable targets OG5_127124 All targets in OG5_127124
Brugia malayi serine/threonine-protein kinase PAK 7 Get druggable targets OG5_131977 All targets in OG5_131977
Schistosoma japonicum Serine/threonine-protein kinase PAK 3, putative Get druggable targets OG5_127124 All targets in OG5_127124
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Brugia malayi serine/threonine kinase 12 Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma japonicum Serine/threonine-protein kinase pak-1, putative Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus multilocularis aurora kinase A 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
Echinococcus granulosus serine:threonine protein kinase 12 B Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum Serine/threonine-protein kinase STE20, putative Get druggable targets OG5_127124 All targets in OG5_127124
Trichomonas vaginalis AGC family protein 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
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_127024 All targets in OG5_127024
Loa Loa (eye worm) STE/STE20/PAKB protein kinase Get druggable targets OG5_131977 All targets in OG5_131977
Schistosoma japonicum IPR000095,PAK-box/P21-Rho-binding;IPR011026,Wiscott-Aldrich syndrome, C-terminal,domain-containing Get druggable targets OG5_127124 All targets in OG5_127124
Leishmania infantum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma japonicum ko:K04409 p21-activated kinase 1, putative Get druggable targets OG5_127124 All targets in OG5_127124
Entamoeba histolytica protein kinase domain containing protein 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
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Plasmodium knowlesi serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127124 All targets in OG5_127124
Entamoeba histolytica p21-activated kinase Get druggable targets OG5_127124 All targets in OG5_127124
Entamoeba histolytica protein kinase , putative Get druggable targets OG5_127024 All targets in OG5_127024
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative Get druggable targets OG5_127124 All targets in OG5_127124
Cryptosporidium parvum protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus multilocularis serine:threonine protein kinase PAK 3 Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus granulosus serine:threonine protein kinase PAK 3 Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma japonicum ko:K08850 aurora 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
Plasmodium berghei serine/threonine protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Echinococcus granulosus serine:threonine protein kinase PAK 1 Get druggable targets OG5_127124 All targets in OG5_127124
Neospora caninum hypothetical protein 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
Trypanosoma cruzi p21-activated kinase 3, putative Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus multilocularis serine:threonine protein kinase PAK 4 Get druggable targets OG5_131977 All targets in OG5_131977
Trichomonas vaginalis mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative Get druggable targets OG5_127124 All targets in OG5_127124
Toxoplasma gondii aurora 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
Plasmodium falciparum serine/threonine protein kinase, putative 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
Leishmania braziliensis 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
Schistosoma mansoni protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma japonicum Serine/threonine-protein kinase PAK 1, putative Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma mansoni protein kinase 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
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus granulosus serine:threonine protein kinase PAK 3 Get druggable targets OG5_127124 All targets in OG5_127124
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Candida albicans likely signal transduction kinase Get druggable targets OG5_127124 All targets in OG5_127124
Trypanosoma cruzi aurora B kinase, putative Get druggable targets OG5_127024 All targets in OG5_127024
Schistosoma mansoni protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 Get druggable targets OG5_127124 All targets in OG5_127124
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

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 p21 activated protein kinase 1 Dpak1 0.0065 0.1349 0.1656
Entamoeba histolytica serine/threonine- protein kinase 6 , putative 0.0069 0.1539 1
Entamoeba histolytica protein kinase, putative 0.0069 0.1539 1
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0203 0.8142 1
Echinococcus multilocularis serine:threonine protein kinase 12 B 0.0069 0.1539 0.189
Entamoeba histolytica serine/threonine protein kinase 6, putative 0.0069 0.1539 1
Entamoeba histolytica protein kinase domain containing protein 0.0069 0.1539 1
Brugia malayi serine/threonine-protein kinase 6 0.0069 0.1539 0.1539
Schistosoma mansoni protein kinase 0.0065 0.1349 0.8764
Trichomonas vaginalis STE family protein kinase 0.0065 0.1349 0.8711
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0065 0.1349 0.1656
Schistosoma mansoni protein kinase 0.0039 0.0064 0.0416
Trichomonas vaginalis STE family protein kinase 0.0065 0.1349 0.8711
Trichomonas vaginalis AGC family protein kinase 0.0069 0.1539 1
Echinococcus granulosus serine:threonine protein kinase 12 B 0.0069 0.1539 0.189
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0065 0.1349 0.1656
Schistosoma mansoni serine/threonine protein kinase 0.0069 0.1539 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.1284 0.1284
Trichomonas vaginalis AGC family protein kinase 0.0069 0.1539 1
Echinococcus granulosus aurora kinase A 0.0069 0.1539 0.189
Plasmodium falciparum serine/threonine protein kinase, putative 0.0069 0.1539 0.5
Schistosoma mansoni protein kinase 0.0069 0.1539 1
Entamoeba histolytica protein kinase , putative 0.0069 0.1539 1
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0203 0.8142 1
Trypanosoma brucei aurora B kinase 0.0069 0.1539 0.5
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.024 1 1
Trichomonas vaginalis AGC family protein kinase 0.0069 0.1539 1
Trypanosoma cruzi aurora B kinase, putative 0.0069 0.1539 0.5
Entamoeba histolytica protein kinase, putative 0.0069 0.1539 1
Brugia malayi serine/threonine protein kinase 6 0.0069 0.1539 0.1539
Entamoeba histolytica protein kinase, putative 0.0039 0.0064 0.0416
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0065 0.1349 0.1656
Trichomonas vaginalis STE family protein kinase 0.0065 0.1349 0.8711
Leishmania major protein kinase, putative 0.0069 0.1539 0.5
Trichomonas vaginalis AGC family protein kinase 0.0069 0.1539 1
Brugia malayi Protein kinase domain 0.0065 0.1349 0.1349
Entamoeba histolytica serine/threonine- protein kinase 6, putative 0.0069 0.1539 1
Entamoeba histolytica protein kinase, putative 0.0039 0.0064 0.0416
Brugia malayi serine/threonine kinase 12 0.0069 0.1539 0.1539
Entamoeba histolytica protein kinase, putative 0.0065 0.1349 0.8764
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0065 0.1349 0.1656
Loa Loa (eye worm) AUR protein kinase 0.0069 0.1539 0.1539
Entamoeba histolytica p21-activated kinase 0.0065 0.1349 0.8764
Echinococcus multilocularis PAK box P21 Rho binding 0.0039 0.0064 0.0079
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0065 0.1349 0.1656
Entamoeba histolytica protein kinase, putative 0.0039 0.0064 0.0416
Loa Loa (eye worm) AUR protein kinase 0.0069 0.1539 0.1539
Giardia lamblia Aurora kinase 0.0069 0.1539 1
Trichomonas vaginalis STE family protein kinase 0.0065 0.1349 0.8711
Toxoplasma gondii aurora kinase 0.0069 0.1539 0.5
Loa Loa (eye worm) AUR protein kinase 0.0069 0.1539 0.1539
Trichomonas vaginalis conserved hypothetical protein 0.0064 0.1284 0.8276
Plasmodium vivax serine/threonine protein kinase 6, putative 0.0069 0.1539 0.5
Echinococcus multilocularis aurora kinase A 0.0069 0.1539 0.189
Schistosoma mansoni protein kinase 0.0065 0.1349 0.8764

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.029 uM Inhibition of PAK1 (unknown origin) ChEMBL. 26101579
Ki (binding) = 0.131 uM Inhibition of Aurora A (unknown origin) ChEMBL. 26101579
Ki (binding) = 0.617 uM Inhibition of PAK4 (unknown origin) ChEMBL. 26101579

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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