Detailed information for compound 1827215

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 293.323 | Formula: C16H15N5O
  • H donors: 2 H acceptors: 4 LogP: 1.59 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nccc(n1)n1ncc2c1cc(C#CC(O)(C)C)cc2
  • InChi: 1S/C16H15N5O/c1-16(2,22)7-5-11-3-4-12-10-19-21(13(12)9-11)14-6-8-18-15(17)20-14/h3-4,6,8-10,22H,1-2H3,(H2,17,18,20)
  • InChiKey: MVGFFUCPMFAGBV-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

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 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
Echinococcus multilocularis serine:threonine protein kinase PAK 3 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
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127124 All targets in OG5_127124
Trypanosoma cruzi STE/STE20 serine/threonine-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
Trypanosoma cruzi p21-activated kinase 3, putative 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 granulosus serine:threonine protein kinase PAK 4 Get druggable targets OG5_131977 All targets in OG5_131977
Candida albicans likely signal transduction kinase 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
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma japonicum Serine/threonine-protein kinase PAK 3, putative 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 IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing 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
Schistosoma mansoni protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma mansoni protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma japonicum Serine/threonine-protein kinase PAK 3, putative 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
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 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
Schistosoma japonicum Serine/threonine-protein kinase pak-1, putative Get druggable targets OG5_127124 All targets in OG5_127124
Brugia malayi p21/Cdc42/Rac1-activated kinase Get druggable targets OG5_127124 All targets in OG5_127124
Echinococcus granulosus serine:threonine protein kinase PAK 1 Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma japonicum ko:K04409 p21-activated kinase 1, putative Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma mansoni serine/threonine protein 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 PAK 3 Get druggable targets OG5_127124 All targets in OG5_127124
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
Echinococcus granulosus serine:threonine protein kinase PAK 3 Get druggable targets OG5_127124 All targets in OG5_127124
Loa Loa (eye worm) STE/STE20/PAKB protein kinase Get druggable targets OG5_131977 All targets in OG5_131977
Trichomonas vaginalis STE family protein kinase 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 STE family protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma japonicum Serine/threonine-protein kinase STE20, putative Get druggable targets OG5_127124 All targets in OG5_127124
Trichomonas vaginalis mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative 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
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 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
Candida albicans likely signal transduction kinase Get druggable targets OG5_127124 All targets in OG5_127124

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
Trichomonas vaginalis AGC family protein kinase 0.013 0.4521 1
Loa Loa (eye worm) AGC/AKT protein kinase 0.013 0.4521 0.4358
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0203 0.813 1
Trichomonas vaginalis AGC family protein kinase 0.013 0.4521 1
Echinococcus multilocularis Glutaredoxin protein 5 0.0085 0.2278 0.2802
Trichomonas vaginalis STE family protein kinase 0.0065 0.1293 0.2859
Trypanosoma cruzi Protein kinase B 0.0087 0.2363 0.5
Schistosoma mansoni protein kinase 0.0065 0.1293 0.5472
Trichomonas vaginalis AGC family protein kinase 0.013 0.4521 1
Entamoeba histolytica PH domain containing protein kinase, putative 0.0087 0.2363 0.5225
Entamoeba histolytica protein kinase, putative 0.013 0.4521 1
Echinococcus multilocularis serine:threonine protein kinase 38 0.0045 0.0289 0.0356
Schistosoma mansoni serine/threonine-protein kinase 0.0087 0.2363 1
Echinococcus granulosus serine threonine protein kinase nrc 0.0087 0.2363 0.2644
Trichomonas vaginalis conserved hypothetical protein 0.0064 0.1208 0.2672
Entamoeba histolytica protein kinase, putative 0.0045 0.0289 0.064
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.0241 1 1
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0289 0.1224
Loa Loa (eye worm) AGC/RSK/P70 protein kinase 0.013 0.4521 0.4358
Giardia lamblia Kinase, AGC PKA 0.0087 0.2363 1
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0203 0.813 1
Echinococcus multilocularis Ribosomal protein S6 kinase beta 2 0.0045 0.0289 0.0356
Plasmodium vivax rac-beta serine/threonine protein kinase, putative 0.0087 0.2363 0.5
Entamoeba histolytica p21-activated kinase 0.0065 0.1293 0.2859
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0087 0.2363 0.5
Trichomonas vaginalis STE family protein kinase 0.0065 0.1293 0.2859
Trichomonas vaginalis AGC family protein kinase 0.013 0.4521 1
Echinococcus multilocularis sodium:potassium dependent atpase beta subunit 0.0085 0.2278 0.2802
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0289 0.1224
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0289 0.1224
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0289 0.1224
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0065 0.1293 0.159
Brugia malayi Protein kinase domain containing protein 0.013 0.4521 0.4358
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0289 0.1224
Echinococcus granulosus nervana 2 0.0085 0.2278 0.2537
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0289 0.1224
Trichomonas vaginalis STE family protein kinase 0.0065 0.1293 0.2859
Trichomonas vaginalis AGC family protein kinase 0.0045 0.0289 0.064
Entamoeba histolytica protein kinase, putative 0.013 0.4521 1
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0065 0.1293 0.159
Echinococcus multilocularis ribosomal protein S6 kinase alpha 3 0.0045 0.0289 0.0356
Echinococcus multilocularis ribosomal protein s6 kinase beta 1 0.0045 0.0289 0.0356
Trichomonas vaginalis AGC family protein kinase 0.0045 0.0289 0.064
Entamoeba histolytica protein kinase, putative 0.0065 0.1293 0.2859
Echinococcus multilocularis protein kinase c epsilon type 0.0045 0.0289 0.0356
Echinococcus multilocularis nervana 2 0.0085 0.2278 0.2802
Echinococcus granulosus sodium:potassium dependent atpase beta subunit 0.0085 0.2278 0.2537
Trypanosoma brucei rac serine-threonine kinase, putative 0.013 0.4521 0.5
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0065 0.1293 0.128
Schistosoma mansoni serine/threonine protein kinase 0.0045 0.0289 0.1224
Trichomonas vaginalis AGC family protein kinase 0.0045 0.0289 0.064
Schistosoma mansoni protein kinase 0.0065 0.1293 0.5472
Echinococcus multilocularis rac serine:threonine kinase 0.0087 0.2363 0.2906
Trypanosoma cruzi rac serine-threonine kinase, putative 0.0087 0.2363 0.5
Echinococcus multilocularis serine:threonine protein kinase N2 0.0045 0.0289 0.0356
Plasmodium falciparum RAC-beta serine/threonine protein kinase 0.0087 0.2363 0.5
Trichomonas vaginalis AGC family protein kinase 0.013 0.4521 1
Trichomonas vaginalis AGC family protein kinase 0.0045 0.0289 0.064
Entamoeba histolytica PH domain containing protein kinase, putative 0.0087 0.2363 0.5225
Schistosoma mansoni atypical protein kinase C 0.0045 0.0289 0.1224
Entamoeba histolytica protein kinase 2, putative 0.0087 0.2363 0.5225
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0065 0.1293 0.159
Entamoeba histolytica protein kinase, putative 0.013 0.4521 1
Echinococcus multilocularis nervana 2 0.0085 0.2278 0.2802
Schistosoma mansoni serine/threonine-protein kinase 0.0087 0.2363 1
Trichomonas vaginalis AGC family protein kinase 0.013 0.4521 1
Echinococcus multilocularis protein kinase c iota type 0.0045 0.0289 0.0356
Echinococcus multilocularis serine threonine protein kinase nrc serine threonine protein kinase gad 0.0087 0.2363 0.2906
Echinococcus multilocularis Protein kinase C, brain isozyme 0.0045 0.0289 0.0356
Echinococcus multilocularis serine:threonine protein kinase N2 0.0045 0.0289 0.0356
Trichomonas vaginalis serine/threonine-protein kinase sgk, putative 0.0043 0.0205 0.0453
Loa Loa (eye worm) hypothetical protein 0.0064 0.1208 0.0946
Echinococcus granulosus nervana 2 0.0085 0.2278 0.2537
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0065 0.1293 0.128
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0065 0.1293 0.128
Schistosoma mansoni serine/threonine kinase 0.0045 0.0289 0.1224
Trichomonas vaginalis AGC family protein kinase 0.013 0.4521 1
Echinococcus granulosus calcium:calmodulin dependent protein kinase 0.0087 0.2363 0.2644
Echinococcus granulosus Glutaredoxin protein 5 0.0085 0.2278 0.2537
Brugia malayi Protein kinase domain 0.0065 0.1293 0.1033
Toxoplasma gondii AGC kinase 0.013 0.4521 0.5
Trichomonas vaginalis STE family protein kinase 0.0065 0.1293 0.2859
Brugia malayi p70 ribosomal S6 kinase beta 0.013 0.4521 0.4358
Echinococcus granulosus serine/threonine protein kinase 0.0087 0.2363 0.2644
Echinococcus multilocularis serine threonine protein kinase 0.0045 0.0289 0.0356

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.12 uM Binding affinity to N-terminal GST-tagged recombinant human PAK4 kinase domain expressed in Escherichia coli using KKRNRRLSVA as substrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay ChEMBL. 24432870
Ki (binding) > 4.5 uM Binding affinity to N-terminal GST-His-tagged recombinant human PAK1 kinase domain expressed in Escherichia coli BL21 using KKRNRRLSVA as sustrate preincubated for 10 mins followed by ATP addition measured after 60 mins by FRET-based Z'Lyte assay ChEMBL. 24432870

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.