Detailed information for compound 345970

Basic information

Technical information
  • TDR Targets ID: 345970
  • Name: 3-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl -1H-1,2,4-triazol-5-yl)-4,5-dihydrotriazol-1- yl]-2,3-dihydro-1,2,5-oxadiazol-4-amine
  • MW: 397.438 | Formula: C17H23N11O
  • H donors: 3 H acceptors: 3 LogP: 0.98 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1=NONC1N1N=NC(C1CN1CCCCC1)c1n[nH]c(n1)c1ccncc1
  • InChi: 1S/C17H23N11O/c18-14-17(25-29-24-14)28-12(10-27-8-2-1-3-9-27)13(21-26-28)16-20-15(22-23-16)11-4-6-19-7-5-11/h4-7,12-13,17,25H,1-3,8-10H2,(H2,18,24)(H,20,22,23)
  • InChiKey: QOSJHIAXUCUPLN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[5-(1-piperidylmethyl)-4-[3-(4-pyridyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrotriazol-1-yl]-2,3-dihydro-1,2,5-oxadiazol-4-amine
  • 3-[5-(piperidin-1-ylmethyl)-4-(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)-4,5-dihydro-1,2,3-triazol-1-yl]-2,3-dihydro-1,2,5-oxadiazol-4-amine
  • [3-[5-(piperidinomethyl)-4-[3-(4-pyridyl)-1H-1,2,4-triazol-5-yl]-4,5-dihydrotriazol-1-yl]-2,3-dihydrofurazan-4-yl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glycogen synthase kinase 3 beta Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Onchocerca volvulus Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania mexicana protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium vivax glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania donovani glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei gambiense protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Giardia lamblia Kinase, CMGC GSK Get druggable targets OG5_126888 All targets in OG5_126888
Loa Loa (eye worm) CMGC/GSK protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans Serine/threonine protein kinase required for induction of IME2 by Ime1p Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium knowlesi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis protein kinase shaggy Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium berghei glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Neospora caninum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania braziliensis protein kinase, putative,glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Brugia malayi intracellular kinase Get druggable targets OG5_126888 All targets in OG5_126888
Theileria parva glycogen synthase kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium parvum hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus multilocularis glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Echinococcus granulosus glycogen synthase kinase 3 beta Get druggable targets OG5_126888 All targets in OG5_126888
Leishmania infantum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Babesia bovis protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium yoelii Protein kinase domain, putative Get druggable targets OG5_126888 All targets in OG5_126888
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma brucei protein kinase, putative Get druggable targets OG5_126888 All targets in OG5_126888
Plasmodium falciparum glycogen synthase kinase 3 Get druggable targets OG5_126888 All targets in OG5_126888
Entamoeba histolytica protein kinase domain containing protein Get druggable targets OG5_126888 All targets in OG5_126888
Candida albicans second truncated form of RIM11 Serine/threonine protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
Trypanosoma cruzi glycogen synthase kinase 3, putative Get druggable targets OG5_126888 All targets in OG5_126888
Schistosoma japonicum ko:K08822 glycogen synthase kinase 3 alpha, putative Get druggable targets OG5_126888 All targets in OG5_126888
Trichomonas vaginalis CMGC family protein kinase Get druggable targets OG5_126888 All targets in OG5_126888
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
Toxoplasma gondii histone deacetylase HDAC3 0.0825 0.1754 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0825 0.1754 1
Echinococcus granulosus histone deacetylase 6 0.0778 0.1649 0.9398
Brugia malayi Histone deacetylase 1 0.0825 0.1754 1
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0058 0.0046 0.0265
Loa Loa (eye worm) hypothetical protein 0.0825 0.1754 1
Leishmania major histone deacetylase, putative 0.0778 0.1649 0.9387
Brugia malayi UDP galactose 4'-epimerase 0.0057 0.0045 0.0256
Trypanosoma brucei histone deacetylase 4 0.0778 0.1649 0.9387
Echinococcus granulosus histone deacetylase 3 0.0825 0.1754 1
Trichomonas vaginalis histone deacetylase, putative 0.0825 0.1754 1
Loa Loa (eye worm) UDP galactose 4'-epimerase 0.0057 0.0045 0.0256
Trichomonas vaginalis histone deacetylase, putative 0.0825 0.1754 1
Brugia malayi histone deacetylase 1 (HD1) 0.0825 0.1754 1
Onchocerca volvulus Histone deacetylase 10 homolog 0.0352 0.0701 1
Schistosoma mansoni histone deacetylase 4 5 0.0778 0.1649 0.9398
Schistosoma mansoni histone deacetylase hda2 0.0352 0.0701 0.3994
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0058 0.0046 0.0092
Trichomonas vaginalis UDP-glucose 4-epimerase, putative 0.0057 0.0045 0.0083
Echinococcus granulosus disco interacting protein 2 0.0043 0.0012 0.0071
Trypanosoma cruzi histone deacetylase, putative 0.0352 0.0701 0.3887
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0046 0.0092
Giardia lamblia UDP-glucose 4-epimerase 0.0055 0.004 0.0057
Echinococcus granulosus histone deacetylase 7 0.0778 0.1649 0.9398
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0825 0.1754 1
Toxoplasma gondii histone deacetylase HDAC4 0.0352 0.0701 0.3887
Brugia malayi Disco-interacting protein 2 homolog 0.0043 0.0012 0.0071
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0051 0.0031 0.0174
Schistosoma mansoni histone deacetylase hda2 0.0803 0.1706 0.9724
Echinococcus granulosus protein kinase shaggy 0.0058 0.0046 0.0265
Echinococcus multilocularis histone deacetylase 8 0.0352 0.0701 0.3994
Echinococcus granulosus UDP glucose 4 epimerase 0.0057 0.0045 0.0256
Trypanosoma cruzi histone deacetylase, putative 0.0778 0.1649 0.9387
Echinococcus multilocularis UDP glucose 4 epimerase 0.0057 0.0045 0.0256
Loa Loa (eye worm) hypothetical protein 0.0452 0.0923 0.5258
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0057 0.0045 0.0083
Trichomonas vaginalis histone deacetylase, putative 0.0825 0.1754 1
Trypanosoma brucei protein kinase, putative 0.0058 0.0046 0.0092
Echinococcus multilocularis histone deacetylase 6 0.0803 0.1706 0.9724
Trichomonas vaginalis CMGC family protein kinase 0.0058 0.0046 0.0092
Leishmania major histone deacetylase, putative 0.0825 0.1754 1
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0058 0.0046 0.0092
Trypanosoma brucei UDP-galactose 4-epimerase 0.0055 0.004 0.0057
Loa Loa (eye worm) hypothetical protein 0.0352 0.0701 0.3994
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0051 0.0031 0.0174
Echinococcus multilocularis histone deacetylase 1 0.0825 0.1754 1
Trichomonas vaginalis histone deacetylase, putative 0.0825 0.1754 1
Toxoplasma gondii UDP-glucose 4-epimerase 0.0057 0.0045 0.0083
Brugia malayi histone deacetylase 11 0.0352 0.0701 0.3994
Brugia malayi Histone deacetylase family protein 0.0778 0.1649 0.9398
Trypanosoma brucei histone deacetylase 2 0.0352 0.0701 0.3887
Entamoeba histolytica histone deacetylase, putative 0.0825 0.1754 1
Loa Loa (eye worm) histone deacetylase 3 0.0825 0.1754 1
Loa Loa (eye worm) histone deacetylase 11 0.0352 0.0701 0.3994
Schistosoma mansoni UDP-glucose 4-epimerase 0.0057 0.0045 0.0256
Trypanosoma cruzi histone deacetylase, putative 0.0778 0.1649 0.9387
Entamoeba histolytica protein kinase domain containing protein 0.0058 0.0046 0.0092
Echinococcus multilocularis protein kinase shaggy 0.0058 0.0046 0.0265
Toxoplasma gondii histone deacetylase HDAC2 0.0825 0.1754 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0825 0.1754 1
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0058 0.0046 0.0092
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.4477 0.9887 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0094 0.0126 0.0555
Loa Loa (eye worm) histone deacetylase 1 0.0825 0.1754 1
Onchocerca volvulus 0.0058 0.0046 0.0662
Plasmodium vivax glycogen synthase kinase 3, putative 0.0058 0.0046 0.0092
Toxoplasma gondii histone deacetylase HDAC1 0.0778 0.1649 0.9387
Loa Loa (eye worm) hypothetical protein 0.0426 0.0865 0.4932
Plasmodium falciparum glycogen synthase kinase 3 0.0058 0.0046 0.0092
Giardia lamblia Histone deacetylase 0.0825 0.1754 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0058 0.0046 0.0265
Trypanosoma brucei histone deacetylase, putative 0.0778 0.1649 0.9387
Entamoeba histolytica protein kinase domain containing protein 0.0058 0.0046 0.0092
Schistosoma mansoni histone deacetylase 1 2 3 0.0352 0.0701 0.3994
Trypanosoma cruzi UDP-galactose 4-epimerase, putative 0.0057 0.0045 0.0083
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0825 0.1754 1
Trichomonas vaginalis histone deacetylase, putative 0.0825 0.1754 1
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0057 0.0045 0.0083
Leishmania major histone deacetylase, putative 0.0825 0.1754 1
Leishmania major udp-glc 4-epimerase, putative 0.0055 0.004 0.0057
Onchocerca volvulus 0.0043 0.0012 0.0177
Echinococcus multilocularis histone deacetylase 6 0.0778 0.1649 0.9398
Plasmodium falciparum histone deacetylase, putative 0.0778 0.1649 0.9387
Echinococcus granulosus histone deacetylase 6 0.0803 0.1706 0.9724
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0058 0.0046 0.0265
Trypanosoma cruzi UDP-galactose 4-epimerase 0.0057 0.0045 0.0083
Echinococcus multilocularis histone deacetylase 0.0778 0.1649 0.9398
Entamoeba histolytica protein kinase, putative 0.0058 0.0046 0.0092
Plasmodium vivax histone deacetylase 2, putative 0.0778 0.1649 0.9387
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0051 0.0031 0.0174
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0051 0.0031 0.0174
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0043 0.0012 0.0071
Echinococcus multilocularis histone deacetylase 3 0.0825 0.1754 1
Toxoplasma gondii hypothetical protein 0.0094 0.0126 0.0555
Echinococcus multilocularis disco interacting protein 2 0.0043 0.0012 0.0071
Echinococcus multilocularis histone deacetylase 6 0.0778 0.1649 0.9398
Entamoeba histolytica UDP-glucose 4-epimerase, putative 0.0057 0.0045 0.0083
Brugia malayi intracellular kinase 0.0058 0.0046 0.0265
Echinococcus granulosus histone deacetylase 0.0778 0.1649 0.9398
Trypanosoma brucei histone deacetylase 1 0.0825 0.1754 1
Schistosoma mansoni histone deacetylase 4 5 0.0778 0.1649 0.9398
Brugia malayi histone deacetylase 3 (HD3) 0.0825 0.1754 1
Echinococcus granulosus histone deacetylase 8 0.0352 0.0701 0.3994
Loa Loa (eye worm) hypothetical protein 0.0043 0.0012 0.0071
Giardia lamblia Kinase, CMGC GSK 0.0058 0.0046 0.0092
Loa Loa (eye worm) histone deacetylase 7A 0.0778 0.1649 0.9398
Trypanosoma cruzi histone deacetylase, putative 0.0352 0.0701 0.3887
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0051 0.0031 0.0174
Trypanosoma cruzi histone deacetylase, putative 0.0778 0.1649 0.9387
Plasmodium vivax histone deacetylase, putative 0.0352 0.0701 0.3887
Schistosoma mansoni histone deacetylase 0.0825 0.1754 1
Trichomonas vaginalis histone deacetylase, putative 0.0825 0.1754 1
Schistosoma mansoni histone deacetylase 0.0825 0.1754 1
Leishmania major histone deacetylase, putative 0.0778 0.1649 0.9387
Echinococcus granulosus histone deacetylase 1 0.0825 0.1754 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0058 0.0046 0.0265
Echinococcus multilocularis histone deacetylase 7 0.0778 0.1649 0.9398
Plasmodium falciparum histone deacetylase 1 0.0825 0.1754 1
Brugia malayi Histone deacetylase family protein 0.0778 0.1649 0.9398
Loa Loa (eye worm) histone deacetylase 0.0778 0.1649 0.9398
Echinococcus granulosus histone deacetylase 6 0.0778 0.1649 0.9398
Trypanosoma cruzi histone deacetylase 1, putative 0.0825 0.1754 1
Plasmodium vivax histone deacetylase 1, putative 0.0825 0.1754 1
Plasmodium vivax histone deacetylase, putative 0.0778 0.1649 0.9387
Trypanosoma brucei histone deacetylase 3 0.0778 0.1649 0.9387
Plasmodium falciparum histone deacetylase 2 0.0778 0.1649 0.9387
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0058 0.0046 0.0265
Giardia lamblia Kinase, CMGC GSK 0.0058 0.0046 0.0092
Toxoplasma gondii histone deacetylase HDAC5 0.0352 0.0701 0.3887
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.4528 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.28 uM Inhibitory activity against GSK3beta ChEMBL. 16213715
IC50 (binding) = 0.28 uM Inhibitory activity against GSK3beta ChEMBL. 16213715
IC50 (binding) > 250 uM Inhibitory activity against CDK2 ChEMBL. 16213715
IC50 (binding) > 250 uM Inhibitory activity against CDK2 ChEMBL. 16213715

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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