Detailed information for compound 1940856

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 313.401 | Formula: C16H23N7
  • H donors: 4 H acceptors: 3 LogP: 1.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N1CCC(CC1)CNc1nccc(n1)Nc1n[nH]c(c1)C1CC1
  • InChi: 1S/C16H23N7/c1-2-12(1)13-9-15(23-22-13)20-14-5-8-18-16(21-14)19-10-11-3-6-17-7-4-11/h5,8-9,11-12,17H,1-4,6-7,10H2,(H3,18,19,20,21,22,23)
  • InChiKey: CKGISEYYRLOYIJ-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 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
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 multilocularis serine:threonine protein kinase PAK 3 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
Schistosoma mansoni serine/threonine 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
Candida albicans serine-threonine 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
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
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 4 Get druggable targets OG5_131977 All targets in OG5_131977
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing 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
Brugia malayi Protein kinase domain 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
Trichomonas vaginalis STE family 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
Loa Loa (eye worm) STE/STE20/PAKA 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
Trichomonas vaginalis conserved hypothetical protein 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
Brugia malayi serine/threonine-protein kinase PAK 7 Get druggable targets OG5_131977 All targets in OG5_131977
Schistosoma mansoni serine/threonine 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
Entamoeba histolytica protein kinase, putative 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 p21/Cdc42/Rac1-activated 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
Trichomonas vaginalis STE family 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
Entamoeba histolytica p21-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
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, 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
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 mansoni 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
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 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 protein disulfide isomerase 0.0009 0.0087 0.0013
Schistosoma mansoni hypothetical protein 0.0194 0.3973 0.3973
Trichomonas vaginalis protein disulfide isomerase, putative 0.0009 0.0087 0.0233
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0504 1
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0094 0.002
Schistosoma mansoni hypothetical protein 0.0018 0.0278 0.0278
Schistosoma mansoni serine/threonine protein kinase 0.0027 0.0461 0.0461
Echinococcus granulosus Smad4 0.0009 0.0094 0.002
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0018 0.0278 0.0205
Loa Loa (eye worm) hypothetical protein 0.0057 0.1097 0.221
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0027 0.0461 0.0922
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0115 0.022
Trichomonas vaginalis STE family protein kinase 0.0064 0.1253 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.1097 0.221
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0094 0.002
Brugia malayi hypothetical protein 0.0029 0.0504 0.1009
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0038 0.069 0.062
Onchocerca volvulus 0.0034 0.0608 0.5
Schistosoma mansoni hypothetical protein 0.0018 0.0278 0.0278
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1398 0.5
Toxoplasma gondii aldehyde dehydrogenase 0.0071 0.1398 1
Schistosoma mansoni hypothetical protein 0.0013 0.017 0.017
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0064 0.1253 0.1187
Loa Loa (eye worm) transglutaminase 0.0009 0.0087 0.0163
Echinococcus multilocularis PAK box P21 Rho binding 0.0038 0.069 0.062
Toxoplasma gondii LsmAD domain-containing protein 0.0029 0.0504 0.3184
Echinococcus granulosus geminin 0.0194 0.3973 0.3928
Schistosoma mansoni Smad4 0.0009 0.0094 0.0094
Trichomonas vaginalis STE family protein kinase 0.0064 0.1253 1
Schistosoma mansoni protein kinase 0.0064 0.1253 0.1253
Schistosoma mansoni smad 0.0009 0.0094 0.0094
Schistosoma mansoni hypothetical protein 0.0038 0.069 0.069
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0064 0.1253 0.1187
Schistosoma mansoni protein kinase 0.0038 0.0706 0.0706
Loa Loa (eye worm) latrophilin receptor protein 2 0.0018 0.0278 0.0549
Entamoeba histolytica protein kinase, putative 0.0064 0.1253 1
Echinococcus multilocularis geminin 0.0194 0.3973 0.3928
Loa Loa (eye worm) Pdia4 protein 0.0009 0.0087 0.0163
Brugia malayi protein disulphide isomerase 0.0009 0.0087 0.0163
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0202 0.4149 0.4105
Echinococcus granulosus cpg binding protein 0.0036 0.0648 0.0578
Schistosoma mansoni cpg binding protein 0.0036 0.0648 0.0648
Brugia malayi MH2 domain containing protein 0.0009 0.0094 0.0177
Echinococcus multilocularis cpg binding protein 0.0036 0.0648 0.0578
Brugia malayi Protein kinase domain 0.0064 0.1253 0.2527
Trichomonas vaginalis STE family protein kinase 0.0064 0.1253 1
Schistosoma mansoni smad1 5 8 and 0.0009 0.0094 0.0094
Toxoplasma gondii histone lysine methyltransferase SET1 0.0064 0.1242 0.8811
Schistosoma mansoni hypothetical protein 0.0038 0.069 0.069
Loa Loa (eye worm) Smad1 0.0009 0.0094 0.0177
Schistosoma mansoni serine/threonine protein kinase 0.0038 0.069 0.069
Entamoeba histolytica protein kinase, putative 0.0038 0.0706 0.5305
Brugia malayi hypothetical protein 0.0019 0.029 0.0574
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0094 0.002
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0064 0.1253 0.1187
Loa Loa (eye worm) transcription factor SMAD2 0.0137 0.2769 0.5599
Brugia malayi probable protein disulfide-isomerase 0.0009 0.0087 0.0163
Schistosoma mansoni protein kinase 0.0038 0.069 0.069
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.1097 0.221
Echinococcus multilocularis PAK box P21 Rho binding 0.0038 0.0706 0.0636
Trypanosoma brucei PAB1-binding protein , putative 0.0029 0.0504 1
Entamoeba histolytica p21-activated kinase 0.0064 0.1253 1
Trichomonas vaginalis protein disulfide isomerase, putative 0.0009 0.0087 0.0235
Echinococcus granulosus GPCR family 2 0.0018 0.0278 0.0205
Leishmania major hypothetical protein, conserved 0.0029 0.0504 0.3184
Brugia malayi WH1 domain containing protein 0.0038 0.069 0.1386
Schistosoma mansoni protein disulfide-isomerase er-60 precursor (erp60) 0.0009 0.0087 0.0087
Trichomonas vaginalis STE family protein kinase 0.0064 0.1253 1
Echinococcus multilocularis smad 0.0009 0.0094 0.002
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0504 1
Schistosoma mansoni hypothetical protein 0.0039 0.0718 0.0718
Schistosoma mansoni Probable protein disulfide-isomerase ER-60 precursor (ERP60) 0.0009 0.0087 0.0087
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0038 0.069 0.1386
Echinococcus granulosus serine:threonine protein kinase PAK 1 0.0026 0.0446 0.0374
Echinococcus granulosus PAK box P21 Rho binding 0.0038 0.069 0.062
Echinococcus multilocularis GPCR, family 2 0.0018 0.0278 0.0205
Trichomonas vaginalis conserved hypothetical protein 0.0064 0.1238 0.9869
Schistosoma mansoni smad1 5 8 and 0.0009 0.0094 0.0094
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0018 0.0278 0.0205
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0038 0.069 0.069
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0094 0.0177
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.1398 0.1398
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.024 0.4941 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0118 0.0044
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0027 0.0461 0.0922
Trichomonas vaginalis mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative 0.0027 0.0461 0.3369
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0202 0.4149 0.4105
Loa Loa (eye worm) histone methyltransferase 0.001 0.0118 0.0226
Entamoeba histolytica hypothetical protein 0.0038 0.069 0.5171
Schistosoma mansoni protein disulfide-isomerase 0.0009 0.0087 0.0087
Echinococcus multilocularis Smad4 0.0009 0.0094 0.002
Loa Loa (eye worm) hypothetical protein 0.0008 0.0065 0.0119
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0038 0.069 0.062
Loa Loa (eye worm) hypothetical protein 0.0029 0.0504 0.1009
Schistosoma mansoni smad1 5 8 and 0.0009 0.0094 0.0094
Brugia malayi MH2 domain containing protein 0.0137 0.2769 0.5599
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0071 0.1398 0.1333
Trypanosoma cruzi PAB1-binding protein , putative 0.0029 0.0504 1
Schistosoma mansoni protein kinase 0.0064 0.1253 0.1253
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0071 0.1398 0.5
Loa Loa (eye worm) hypothetical protein 0.0018 0.0278 0.0549
Trichomonas vaginalis STE family protein kinase 0.0038 0.0706 0.5416
Trichomonas vaginalis protein disulfide isomerase, putative 0.0009 0.0087 0.0235
Echinococcus granulosus smad 0.0009 0.0094 0.002
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0038 0.069 0.062
Brugia malayi MH1 domain containing protein 0.0009 0.0094 0.0177
Giardia lamblia Kinase, STE STE20 0.0064 0.1253 1
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0064 0.1253 0.1187
Schistosoma mansoni hypothetical protein 0.0018 0.0278 0.0278
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0072 0.1403 0.1403
Loa Loa (eye worm) protein disulfide isomerase 0.0009 0.0087 0.0163
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.1097 0.221
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0071 0.1398 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0029 0.0504 1
Trichomonas vaginalis protein disulfide isomerase, putative 0.0009 0.0087 0.0235
Brugia malayi serine/threonine-protein kinase PAK 7 0.024 0.4941 1
Entamoeba histolytica protein kinase, putative 0.0038 0.0706 0.5305
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0018 0.0278 0.0549
Brugia malayi p21/Cdc42/Rac1-activated kinase 0.0027 0.0461 0.0922
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0074 0.0074
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0027 0.0461 0.8968
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0094 0.0177
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0018 0.0278 0.0205
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0094 0.002
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0071 0.1398 0.1333
Schistosoma mansoni cpg binding protein 0.0036 0.0648 0.0648
Entamoeba histolytica protein kinase, putative 0.0038 0.0706 0.5305
Brugia malayi MH1 domain containing protein 0.0009 0.0094 0.0177
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1398 0.5
Brugia malayi MH2 domain containing protein 0.0009 0.0094 0.0177
Echinococcus multilocularis protein disulfide isomerase A3 0.0009 0.0087 0.0013
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0013 0.017 0.0096
Schistosoma mansoni cpg binding protein 0.0034 0.0608 0.0608
Brugia malayi CXXC zinc finger family protein 0.0034 0.0608 0.1218
Schistosoma mansoni hypothetical protein 0.0018 0.0278 0.0278
Brugia malayi P21-Rho-binding domain containing protein 0.0038 0.069 0.1386
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.0718 0.1442
Echinococcus multilocularis protein disulfide isomerase 0.0009 0.0087 0.0013
Brugia malayi transglutaminase 0.0009 0.0087 0.0163
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0064 0.1253 0.1187
Trypanosoma cruzi p21-activated kinase 3, putative 0.0027 0.0461 0.8968
Brugia malayi Latrophilin receptor protein 2 0.0018 0.0278 0.0549
Schistosoma mansoni hypothetical protein 0.0038 0.069 0.069
Brugia malayi P21-Rho-binding domain containing protein 0.0038 0.069 0.1386
Mycobacterium ulcerans aldehyde dehydrogenase 0.0071 0.1398 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0137 0.2769 0.5599
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0018 0.0278 0.0205
Schistosoma mansoni hypothetical protein 0.0194 0.3973 0.3973
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0118 0.0044
Loa Loa (eye worm) hypothetical protein 0.0039 0.0718 0.1442
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0013 0.017 0.0096
Schistosoma mansoni aldehyde dehydrogenase 0.0071 0.1398 0.1398
Plasmodium vivax ataxin-2 like protein, putative 0.0029 0.0504 1
Schistosoma mansoni tyrosine kinase 0.0038 0.069 0.069
Loa Loa (eye worm) hypothetical protein 0.0064 0.1238 0.2495
Entamoeba histolytica hypothetical protein 0.0038 0.069 0.5171
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0094 0.0094
Loa Loa (eye worm) CXXC zinc finger family protein 0.0034 0.0608 0.1218
Brugia malayi Smad1 0.0009 0.0094 0.0177
Schistosoma mansoni serine/threonine protein kinase 0.0027 0.0461 0.0461
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0064 0.1253 0.1187
Echinococcus granulosus protein disulfide isomerase A3 0.0009 0.0087 0.0013

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 80 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) = 245 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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