Detailed information for compound 1827210

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.384 | Formula: C19H17N7O2
  • H donors: 2 H acceptors: 6 LogP: 1.81 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncnc(n1)n1c(C)nc2c1cc(C#C[C@](c1noc(c1)C)(O)C)cc2
  • InChi: 1S/C19H17N7O2/c1-11-8-16(25-28-11)19(3,27)7-6-13-4-5-14-15(9-13)26(12(2)23-14)18-22-10-21-17(20)24-18/h4-5,8-10,27H,1-3H3,(H2,20,21,22,24)/t19-/m1/s1
  • InChiKey: ZFRQNWZAAWONFN-LJQANCHMSA-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 1 Starlite/ChEMBL References
Homo sapiens p21 protein (Cdc42/Rac)-activated kinase 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi p21/Cdc42/Rac1-activated 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
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 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
Loa Loa (eye worm) STE/STE20/PAKB protein kinase Get druggable targets OG5_131977 All targets in OG5_131977
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_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 serine/threonine-protein kinase PAK 7 Get druggable targets OG5_131977 All targets in OG5_131977
Trichomonas vaginalis conserved hypothetical protein 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
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Giardia lamblia Kinase, STE STE20 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
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
Echinococcus multilocularis serine:threonine protein kinase PAK 4 Get druggable targets OG5_131977 All targets in OG5_131977
Echinococcus granulosus serine:threonine protein kinase PAK 4 Get druggable targets OG5_131977 All targets in OG5_131977
Echinococcus multilocularis serine:threonine protein kinase PAK 3 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 STE family 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
Candida albicans likely signal transduction 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
Brugia malayi Protein kinase domain 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
Echinococcus granulosus serine:threonine protein kinase PAK 3 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 mansoni serine/threonine 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 IPR000095,PAK-box/P21-Rho-binding;IPR011026,Wiscott-Aldrich syndrome, C-terminal,domain-containing 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
Entamoeba histolytica p21-activated kinase 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 serine:threonine protein kinase PAK 3 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 1 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
Trichomonas vaginalis STE family 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 ko:K04409 p21-activated kinase 1, putative 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
Entamoeba histolytica cdc48-like protein, putative 0.1026 0.9457 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1082 1 1
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.1026 0.9457 1
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.1082 1 0.5
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0064 0.0085 0.0085
Trypanosoma brucei Valosin-containing protein 0.1026 0.9457 1
Mycobacterium ulcerans ATPase 0.0647 0.5767 0.5
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.1026 0.9457 1
Mycobacterium tuberculosis Putative conserved ATPase 0.0647 0.5767 0.5
Trichomonas vaginalis STE family protein kinase 0.0064 0.0085 0.0085
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.024 0.1795 0.3183
Giardia lamblia Kinase, STE STE20 0.0064 0.0085 0.0148
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0064 0.0085 0.0085
Toxoplasma gondii cell division protein CDC48CY 0.1082 1 1
Trypanosoma cruzi Valosin-containing protein, putative 0.1026 0.9457 1
Trichomonas vaginalis STE family protein kinase 0.0064 0.0085 0.0085
Loa Loa (eye worm) VCP protein 0.0447 0.3817 0.6768
Trichomonas vaginalis STE family protein kinase 0.0064 0.0085 0.0085
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0064 0.0085 0.0085
Loa Loa (eye worm) vesicle-fusing ATPase 0.0634 0.564 1
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0202 0.1428 0.1428
Trichomonas vaginalis spermatogenesis associated factor, putative 0.1082 1 1
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0064 0.0085 0.0085
Trichomonas vaginalis conserved hypothetical protein 0.0064 0.0078 0.0078
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.1082 1 1
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.0447 0.3817 0.6768
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0064 0.0085 0.0085
Brugia malayi Protein kinase domain 0.0064 0.0085 0.0151
Brugia malayi valosin containing protein 0.0634 0.564 1
Trichomonas vaginalis STE family protein kinase 0.0064 0.0085 0.0085
Trichomonas vaginalis 26S protease regulatory subunit S10b, putative 0.0256 0.195 0.195
Loa Loa (eye worm) hypothetical protein 0.0634 0.564 1
Brugia malayi vesicle-fusing ATPase 0.0634 0.564 1
Loa Loa (eye worm) hypothetical protein 0.0064 0.0078 0.0139
Brugia malayi serine/threonine-protein kinase PAK 7 0.024 0.1795 0.3183
Entamoeba histolytica protein kinase, putative 0.0064 0.0085 0.009
Trichomonas vaginalis proteasome-activating nucleotidase, putative 0.0256 0.195 0.195
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.1026 0.9457 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0064 0.0085 0.0085
Toxoplasma gondii cell division protein CDC48AP 0.0647 0.5767 0.5767
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.0647 0.5767 0.5767
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0202 0.1428 0.1428
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0447 0.3817 0.3817
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1026 0.9457 0.9457
Giardia lamblia AAA family ATPase 0.0647 0.5767 1
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0447 0.3817 0.3817
Entamoeba histolytica p21-activated kinase 0.0064 0.0085 0.009
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.1026 0.9457 1
Schistosoma mansoni protein kinase 0.0064 0.0085 0.0085
Schistosoma mansoni protein kinase 0.0064 0.0085 0.0085

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.032 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
Ratio Ki (binding) = 15.6 Potency index, ratio of P3758309 Ki to compound Ki for human PAK4 kinase domain 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.

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