Detailed information for compound 1940859

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 327.427 | Formula: C17H25N7
  • H donors: 4 H acceptors: 3 LogP: 2.18 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N[C@@H]1CC[C@@H](CC1)CNc1nccc(n1)Nc1n[nH]c(c1)C1CC1
  • InChi: 1S/C17H25N7/c18-13-5-1-11(2-6-13)10-20-17-19-8-7-15(22-17)21-16-9-14(23-24-16)12-3-4-12/h7-9,11-13H,1-6,10,18H2,(H3,19,20,21,22,23,24)/t11-,13+
  • InChiKey: TUBDCTXNBUJRCI-BJHJDKERSA-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
Echinococcus granulosus 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
Entamoeba histolytica p21-activated 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
Entamoeba histolytica protein kinase, putative 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
Echinococcus multilocularis 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
Giardia lamblia Kinase, STE STE20 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 STE20, putative 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
Trichomonas vaginalis STE family protein kinase Get druggable targets OG5_127124 All targets in OG5_127124
Schistosoma mansoni protein 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 japonicum Serine/threonine-protein kinase PAK 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
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
Trichomonas vaginalis mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, 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
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
Schistosoma japonicum Serine/threonine-protein kinase pak-1, 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
Schistosoma mansoni serine/threonine protein kinase 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
Brugia malayi p21/Cdc42/Rac1-activated kinase 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 3, 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
Brugia malayi Protein kinase domain 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
Echinococcus granulosus serine:threonine protein kinase PAK 4 Get druggable targets OG5_131977 All targets in OG5_131977
Brugia malayi serine/threonine-protein kinase PAK 7 Get druggable targets OG5_131977 All targets in OG5_131977
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
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing 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 serine:threonine protein kinase PAK 3 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
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 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

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 histone lysine N methyltransferase MLL3 0.001 0.013 0.0044
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0064 0.1268 0.1192
Trichomonas vaginalis STE family protein kinase 0.0064 0.1268 1
Echinococcus granulosus polycomb protein SCMH1 0.0056 0.1087 0.1009
Trichomonas vaginalis STE family protein kinase 0.0038 0.072 0.5418
Entamoeba histolytica p21-activated kinase 0.0064 0.1268 1
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0038 0.0704 0.1188
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0064 0.125 0.1174
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0064 0.1268 0.1192
Echinococcus granulosus PAK box P21 Rho binding 0.0038 0.0704 0.0623
Brugia malayi P21-Rho-binding domain containing protein 0.0038 0.0704 0.1193
Schistosoma mansoni protein kinase 0.0064 0.1268 0.1268
Loa Loa (eye worm) hypothetical protein 0.0056 0.1087 0.1981
Toxoplasma gondii histone lysine methyltransferase SET1 0.0064 0.1253 0.5
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0064 0.1268 0.1192
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0087 0.0087
Entamoeba histolytica protein kinase, putative 0.0038 0.072 0.0277
Brugia malayi Protein kinase domain 0.0064 0.1268 0.236
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0064 0.1268 0.1192
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0038 0.0704 0.0623
Trypanosoma cruzi p21-activated kinase 3, putative 0.0027 0.0475 0.5
Trichomonas vaginalis mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative 0.0027 0.0475 0.3372
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0056 0.1087 1
Brugia malayi WH1 domain containing protein 0.0038 0.0704 0.1193
Schistosoma mansoni sex comb on midleg homolog 0.0056 0.1087 0.1087
Schistosoma mansoni protein kinase 0.0038 0.072 0.072
Schistosoma mansoni serine/threonine protein kinase 0.0038 0.0704 0.0704
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0064 0.125 0.2322
Schistosoma mansoni tyrosine kinase 0.0038 0.0704 0.0704
Entamoeba histolytica protein kinase, putative 0.0038 0.072 0.0277
Trichomonas vaginalis STE family protein kinase 0.0064 0.1268 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0064 0.125 0.125
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0027 0.0475 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0005 0.0012 0.0012
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0064 0.1268 0.1192
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0027 0.0475 0.0714
Loa Loa (eye worm) MBCTL1 0.0064 0.125 0.2318
Schistosoma mansoni hypothetical protein 0.0038 0.0704 0.0704
Entamoeba histolytica protein kinase, putative 0.0038 0.072 0.0277
Loa Loa (eye worm) CXXC zinc finger family protein 0.0034 0.0619 0.1012
Brugia malayi mbt repeat family protein 0.0056 0.1087 0.1985
Echinococcus granulosus cpg binding protein 0.0036 0.0659 0.0578
Echinococcus multilocularis SAM and MBT domain containing protein 0.0056 0.1087 0.1009
Echinococcus multilocularis PAK box P21 Rho binding 0.0038 0.072 0.0639
Echinococcus granulosus SAM and MBT domain containing protein 0.0056 0.1087 0.1009
Giardia lamblia Kinase, STE STE20 0.0064 0.1268 0.5
Brugia malayi p21/Cdc42/Rac1-activated kinase 0.0027 0.0475 0.0719
Schistosoma mansoni cpg binding protein 0.0036 0.0659 0.0659
Schistosoma mansoni cpg binding protein 0.0036 0.0659 0.0659
Onchocerca volvulus 0.0056 0.1087 1
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0038 0.0704 0.0623
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0038 0.0704 0.0704
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0064 0.125 0.1174
Loa Loa (eye worm) mbt repeat family protein 0.0056 0.1087 0.1981
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.013 0.0044
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0027 0.0475 0.0714
Echinococcus multilocularis cpg binding protein 0.0036 0.0659 0.0578
Schistosoma mansoni sex comb on midleg homolog 0.0056 0.1087 0.1087
Entamoeba histolytica protein kinase, putative 0.0064 0.1268 1
Schistosoma mansoni protein kinase 0.0038 0.0704 0.0704
Trichomonas vaginalis STE family protein kinase 0.0064 0.1268 1
Schistosoma mansoni serine/threonine protein kinase 0.0027 0.0475 0.0475
Echinococcus multilocularis PAK box P21 Rho binding 0.0038 0.0704 0.0623
Echinococcus granulosus serine:threonine protein kinase PAK 1 0.0026 0.0459 0.0376
Brugia malayi P21-Rho-binding domain containing protein 0.0038 0.0704 0.1193
Trichomonas vaginalis STE family protein kinase 0.0064 0.1268 1
Brugia malayi mbt repeat family protein 0.0056 0.1087 0.1985
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0202 0.417 0.4119
Brugia malayi CXXC zinc finger family protein 0.0034 0.0619 0.1017
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0064 0.1268 0.1192
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0038 0.0704 0.0623
Loa Loa (eye worm) hypothetical protein 0.0064 0.125 0.2318
Schistosoma mansoni protein kinase 0.0064 0.1268 0.1268
Schistosoma mansoni hypothetical protein 0.0038 0.0704 0.0704
Schistosoma mansoni cpg binding protein 0.0034 0.0619 0.0619
Schistosoma mansoni serine/threonine protein kinase 0.0027 0.0475 0.0475
Schistosoma mansoni hypothetical protein 0.034 0.7063 0.7063
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0202 0.417 0.4119
Loa Loa (eye worm) hypothetical protein 0.0064 0.1253 0.2323
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.024 0.4964 1
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.022 0.4547 0.45
Brugia malayi serine/threonine-protein kinase PAK 7 0.024 0.4964 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.1413 0.1413
Echinococcus granulosus endonuclease exonuclease phosphatase 0.022 0.4547 0.45
Echinococcus multilocularis histone acetyltransferase MYST2 0.0064 0.125 0.1174
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0056 0.1087 0.1087
Echinococcus multilocularis polycomb protein SCMH1 0.0056 0.1087 0.1009
Schistosoma mansoni hypothetical protein 0.0038 0.0704 0.0704
Trichomonas vaginalis conserved hypothetical protein 0.0064 0.1253 0.9869
Echinococcus granulosus histone acetyltransferase MYST2 0.0064 0.125 0.1174

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4 nM Inhibition of human recombinant PAK4 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay ChEMBL. 26030457
Ki (binding) = 21 nM Inhibition of human recombinant PAK1 kinase domain using coumarin/fluorescein-labeled FRET peptide as substrate assessed as substrate phosphorylation at Ser/Thr19 preincubated for 10 mins followed by ATP addition measured after 60 mins by Z'-LYTE assay ChEMBL. 26030457

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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