Detailed information for compound 1940855

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 298.386 | Formula: C16H22N6
  • H donors: 3 H acceptors: 2 LogP: 1.67 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CCN(CC1)c1nccc(c1)Nc1n[nH]c(c1)C1CC1
  • InChi: 1S/C16H22N6/c17-12-4-7-22(8-5-12)16-9-13(3-6-18-16)19-15-10-14(20-21-15)11-1-2-11/h3,6,9-12H,1-2,4-5,7-8,17H2,(H2,18,19,20,21)
  • InChiKey: UTYDGMDBIPWGOG-UHFFFAOYSA-N  


Substructure search Similarity search

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
Loa Loa (eye worm) STE/STE20/PAKB protein kinase Get druggable targets OG5_131977 All targets in OG5_131977
Echinococcus granulosus serine:threonine protein kinase PAK 3 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
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
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
Brugia malayi serine/threonine-protein kinase PAK 7 Get druggable targets OG5_131977 All targets in OG5_131977
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 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
Schistosoma japonicum IPR000719,Protein kinase;IPR011009,Protein kinase-like,domain-containing 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 granulosus serine:threonine protein kinase PAK 1 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
Schistosoma mansoni 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
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 p21 activated protein kinase 1 Dpak1 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
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 mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative 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 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
Schistosoma mansoni serine/threonine 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
Echinococcus multilocularis serine:threonine protein kinase PAK 4 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
Schistosoma mansoni serine/threonine 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
Loa Loa (eye worm) hypothetical protein 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 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
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
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 serine:threonine protein kinase PAK 1 0.0026 0.042 0.0421
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0064 0.1181 0.1228
Brugia malayi MH2 domain containing protein 0.0141 0.2691 0.2685
Schistosoma mansoni smad1 5 8 and 0.001 0.0094 0.0099
Echinococcus multilocularis GPCR, family 2 0.0055 0.0991 0.1027
Schistosoma mansoni bromodomain containing protein 0.0006 0.0023 0.0024
Schistosoma mansoni hypothetical protein 0.0055 0.0991 0.1048
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.0111 0.0094
Echinococcus granulosus serine:threonine protein kinase PAK 4 0.0202 0.3911 0.4122
Echinococcus granulosus mothers against decapentaplegic 5 0.001 0.0094 0.0075
Brugia malayi Calcitonin receptor-like protein seb-1 0.0173 0.334 0.3334
Echinococcus granulosus PAK box P21 Rho binding 0.0038 0.065 0.0665
Loa Loa (eye worm) STE/STE20/PAKB protein kinase 0.024 0.4657 0.4652
Loa Loa (eye worm) hypothetical protein 0.0055 0.0991 0.0983
Brugia malayi Bromodomain containing protein 0.0006 0.0023 0.0014
Schistosoma mansoni hypothetical protein 0.0038 0.065 0.0688
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0173 0.334 0.3334
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0946 0.0979
Schistosoma mansoni cpg binding protein 0.0034 0.0574 0.0608
Schistosoma mansoni serine/threonine protein kinase 0.0027 0.0435 0.046
Schistosoma mansoni smad1 5 8 and 0.001 0.0094 0.0099
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0946 0.0979
Loa Loa (eye worm) MH1 domain-containing protein 0.001 0.0094 0.0085
Trichomonas vaginalis STE family protein kinase 0.0064 0.1181 1
Onchocerca volvulus Huntingtin homolog 0.0141 0.2696 0.2251
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0064 0.1181 0.1228
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0946 0.1001
Loa Loa (eye worm) P21-Rho-binding domain-containing protein 0.0038 0.065 0.0642
Brugia malayi Protein kinase domain 0.0064 0.1181 0.1173
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.007 0.005
Toxoplasma gondii histone lysine methyltransferase SET1 0.0068 0.1255 1
Schistosoma mansoni serine/threonine protein kinase 0.0038 0.065 0.0688
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0055 0.0991 0.1027
Echinococcus granulosus histone acetyltransferase KAT2B 0.0049 0.0875 0.0904
Echinococcus granulosus cpg binding protein 0.0036 0.0613 0.0625
Echinococcus multilocularis serine:threonine protein kinase PAK 4 0.0202 0.3911 0.4122
Echinococcus multilocularis p21 activated protein kinase 1 Dpak1 0.0064 0.1181 0.1228
Brugia malayi PHD-finger family protein 0.0006 0.0023 0.0014
Echinococcus multilocularis TGF beta signal transducer SmadC 0.001 0.0094 0.0075
Loa Loa (eye worm) acetyltransferase 0.0167 0.3208 0.3202
Schistosoma mansoni hypothetical protein 0.0038 0.065 0.0688
Onchocerca volvulus Huntingtin homolog 0.0141 0.2696 0.2251
Echinococcus multilocularis PAK box P21 Rho binding 0.0038 0.065 0.0665
Schistosoma mansoni serine/threonine protein kinase 0.0027 0.0435 0.046
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0946 0.1001
Echinococcus granulosus Smad4 0.001 0.0094 0.0075
Brugia malayi acetyltransferase, GNAT family protein 0.0167 0.3208 0.3202
Brugia malayi CXXC zinc finger family protein 0.0034 0.0574 0.0566
Loa Loa (eye worm) histone methyltransferase 0.001 0.0111 0.0103
Schistosoma mansoni TGF-beta signal transducer Smad2 0.001 0.0094 0.0099
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0049 0.0875 0.5
Entamoeba histolytica acetyltransferase, GNAT family 0.0045 0.0794 0.2717
Brugia malayi p21/Cdc42/Rac1-activated kinase 0.0027 0.0435 0.0426
Trypanosoma cruzi STE/STE20 serine/threonine-protein kinase, putative 0.0027 0.0435 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0119 0.2253 0.2246
Echinococcus multilocularis Smad4 0.001 0.0094 0.0075
Schistosoma mansoni wiskott-aldrich syndrome protein 0.0038 0.065 0.0688
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0173 0.334 0.3334
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0055 0.0991 0.1027
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0027 0.0435 0.0426
Trichomonas vaginalis STE family protein kinase 0.0064 0.1181 1
Echinococcus granulosus GPCR family 2 0.0055 0.0991 0.1027
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.0111 0.0094
Echinococcus granulosus histone acetyltransferase KAT2B 0.0162 0.3115 0.3279
Loa Loa (eye worm) hypothetical protein 0.0141 0.2696 0.269
Loa Loa (eye worm) hypothetical protein 0.0006 0.0023 0.0014
Schistosoma mansoni bromodomain containing protein 0.0006 0.0023 0.0024
Schistosoma mansoni protein kinase 0.0064 0.1181 0.1249
Loa Loa (eye worm) hypothetical protein 0.0064 0.1166 0.1158
Schistosoma mansoni zinc finger protein 0.0006 0.0023 0.0024
Schistosoma mansoni Smad4 0.001 0.0094 0.0099
Loa Loa (eye worm) hypothetical protein 0.0173 0.334 0.3334
Schistosoma mansoni hypothetical protein 0.0055 0.0991 0.1048
Brugia malayi P21-Rho-binding domain containing protein 0.0038 0.065 0.0642
Loa Loa (eye worm) runx1 0.0064 0.117 0.1162
Entamoeba histolytica protein kinase, putative 0.0038 0.0665 0.0277
Trichomonas vaginalis STE family protein kinase 0.0038 0.0665 0.5414
Echinococcus multilocularis cpg binding protein 0.0036 0.0613 0.0625
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.0946 0.0979
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0167 0.3208 0.3377
Loa Loa (eye worm) Smad1 0.001 0.0094 0.0085
Entamoeba histolytica protein kinase, putative 0.0038 0.0665 0.0277
Schistosoma mansoni smad 0.001 0.0094 0.0099
Echinococcus granulosus dnaJ subfamily B 0.0482 0.9454 1
Trichomonas vaginalis cat eye syndrome critical region protein 2, cscr2, putative 0.0049 0.0875 0.7284
Echinococcus multilocularis dnaJ subfamily B 0.0482 0.9454 1
Brugia malayi hypothetical protein 0.0141 0.2696 0.269
Echinococcus granulosus smad 0.001 0.0094 0.0075
Schistosoma mansoni hypothetical protein 0.0482 0.9454 1
Brugia malayi serine/threonine-protein kinase PAK 7 0.024 0.4657 0.4652
Loa Loa (eye worm) MH2 domain-containing protein 0.001 0.0094 0.0085
Loa Loa (eye worm) STE/STE20/PAKA protein kinase 0.0027 0.0435 0.0426
Entamoeba histolytica protein kinase, putative 0.0064 0.1181 1
Schistosoma mansoni smad1 5 8 and 0.001 0.0094 0.0099
Schistosoma mansoni hypothetical protein 0.0119 0.2253 0.2383
Brugia malayi WH1 domain containing protein 0.0038 0.065 0.0642
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.007 0.005
Schistosoma mansoni protein kinase 0.0064 0.1181 0.1249
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.007 0.0074
Schistosoma mansoni cpg binding protein 0.0036 0.0613 0.0648
Loa Loa (eye worm) transcription factor SMAD2 0.0141 0.2691 0.2685
Echinococcus multilocularis serine:threonine protein kinase PAK 3 0.0064 0.1181 0.1228
Brugia malayi P21-Rho-binding domain containing protein 0.0038 0.065 0.0642
Echinococcus multilocularis mothers against decapentaplegic 5 0.001 0.0094 0.0075
Schistosoma mansoni hypothetical protein 0.0055 0.0991 0.1048
Loa Loa (eye worm) hypothetical protein 0.0006 0.0023 0.0014
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.007 0.005
Echinococcus granulosus 3'partial|serine:threonine protein kinase PAK 2 0.0038 0.065 0.0665
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.007 0.005
Brugia malayi MH2 domain containing protein 0.001 0.0094 0.0085
Loa Loa (eye worm) MH2 domain-containing protein 0.0141 0.2691 0.2685
Trichomonas vaginalis mitogen-activated protein kinase kinase kinase 3, MAPKKK3, MEKK3, putative 0.0027 0.0435 0.3367
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0055 0.0991 0.1027
Echinococcus multilocularis neural Wiskott Aldrich syndrome protein 0.0038 0.065 0.0665
Entamoeba histolytica protein kinase, putative 0.0038 0.0665 0.0277
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0072 0.1326 0.1403
Schistosoma mansoni lozenge 0.0064 0.117 0.1238
Trichomonas vaginalis conserved hypothetical protein 0.0064 0.1166 0.9869
Loa Loa (eye worm) hypothetical protein 0.0119 0.2253 0.2246
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.0946 0.0938
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.0109 0.01
Plasmodium falciparum histone acetyltransferase GCN5 0.0045 0.0794 0.5
Echinococcus granulosus neural Wiskott Aldrich syndrome protein 0.0038 0.065 0.0665
Trichomonas vaginalis STE family protein kinase 0.0064 0.1181 1
Brugia malayi MH1 domain containing protein 0.001 0.0094 0.0085
Brugia malayi MH2 domain containing protein 0.001 0.0094 0.0085
Trichomonas vaginalis bromodomain-containing protein, putative 0.0049 0.0875 0.7284
Schistosoma mansoni cpg binding protein 0.0036 0.0613 0.0648
Brugia malayi MH1 domain containing protein 0.001 0.0094 0.0085
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0055 0.0991 0.0983
Echinococcus multilocularis PAK box P21 Rho binding 0.0038 0.0665 0.0681
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.0946 0.1001
Schistosoma mansoni protein kinase 0.0038 0.065 0.0688
Echinococcus multilocularis Protein lozenge 0.0064 0.117 0.1217
Echinococcus granulosus p21 activated protein kinase 1 Dpak1 0.0064 0.1181 0.1228
Loa Loa (eye worm) latrophilin receptor protein 2 0.0055 0.0991 0.0983
Trichomonas vaginalis STE family protein kinase 0.0064 0.1181 1
Schistosoma mansoni protein kinase 0.0038 0.0665 0.0703
Loa Loa (eye worm) hypothetical protein 0.0141 0.2696 0.269
Brugia malayi Latrophilin receptor protein 2 0.0055 0.0991 0.0983
Brugia malayi Smad1 0.001 0.0094 0.0085
Schistosoma mansoni tyrosine kinase 0.0038 0.065 0.0688
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0167 0.3208 0.3393
Schistosoma mansoni hypothetical protein 0.0038 0.065 0.0688
Entamoeba histolytica p21-activated kinase 0.0064 0.1181 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0055 0.0991 0.1027
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.0946 0.0938
Loa Loa (eye worm) CXXC zinc finger family protein 0.0034 0.0574 0.0566
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.0946 0.0979
Echinococcus granulosus serine:threonine protein kinase PAK 3 0.0064 0.1181 0.1228
Giardia lamblia Kinase, STE STE20 0.0064 0.1181 1
Trypanosoma cruzi p21-activated kinase 3, putative 0.0027 0.0435 0.5
Schistosoma mansoni hypothetical protein 0.0055 0.0991 0.1048
Echinococcus multilocularis smad 0.001 0.0094 0.0075
Echinococcus granulosus TGF beta signal transducer SmadC 0.001 0.0094 0.0075

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 1820 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) = 4390 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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