Detailed information for compound 156897

Basic information

Technical information
  • TDR Targets ID: 156897
  • Name: 2-amino-3-methyl-1-piperidin-1-ylpentan-1-one
  • MW: 198.305 | Formula: C11H22N2O
  • H donors: 1 H acceptors: 1 LogP: 1.38 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(C(=O)N1CCCCC1)N)C
  • InChi: 1S/C11H22N2O/c1-3-9(2)10(12)11(14)13-7-5-4-6-8-13/h9-10H,3-8,12H2,1-2H3
  • InChiKey: CGPFEPGLMSJJPP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-amino-3-methyl-1-(1-piperidyl)pentan-1-one
  • 2-amino-3-methyl-1-(1-piperidyl)-1-pentanone
  • 2-azanyl-3-methyl-1-piperidin-1-yl-pentan-1-one
  • 2-amino-3-methyl-1-piperidino-pentan-1-one
  • 2-amino-3-methyl-1-piperidin-1-yl-pentan-1-one

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Brugia malayi Dihydrofolate reductase 0.0277 0.6172 0.995
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0058 0.059 0.0929
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0058 0.059 0.3171
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0224 0.4815 0.7795
Loa Loa (eye worm) glutaminase 0.0279 0.6203 1
Schistosoma mansoni glycogen synthase kinase 3-related (gsk3) (cmgc group III) 0.0103 0.1754 0.1754
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0054 0.0492 0.0793
Plasmodium vivax aspartyl proteinase, putative 0.0145 0.2816 1
Echinococcus multilocularis carboxylesterase 5A 0.0051 0.042 0.0654
Brugia malayi beta-lactamase 0.0035 0.0018 0.003
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0145 0.2816 0.4539
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0058 0.059 0.059
Loa Loa (eye worm) beta-lactamase 0.0035 0.0018 0.003
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.059 0.093
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0106 0.1822 1
Echinococcus multilocularis acetylcholinesterase 0.0051 0.042 0.0654
Entamoeba histolytica protein kinase, putative 0.0103 0.1754 1
Plasmodium falciparum glycogen synthase kinase 3 0.0103 0.1754 0.6229
Onchocerca volvulus 0.0103 0.1754 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0101 0.1691 0.2719
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.059 0.0924
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0277 0.6172 0.995
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0018 0.003
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0018 0.0018
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0145 0.2816 0.4546
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0018 0.0001
Plasmodium falciparum plasmepsin IV 0.0145 0.2816 1
Chlamydia trachomatis dihydrofolate reductase 0.0277 0.6172 0.5
Echinococcus granulosus protein kinase shaggy 0.0103 0.1754 0.2821
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0058 0.059 0.0951
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0058 0.059 0.0924
Entamoeba histolytica protein kinase domain containing protein 0.0103 0.1754 1
Brugia malayi dihydrofolate reductase family protein 0.0277 0.6172 0.995
Brugia malayi Carboxylesterase family protein 0.0051 0.042 0.0678
Trichomonas vaginalis CMGC family protein kinase 0.0103 0.1754 0.2806
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0145 0.2816 0.2816
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0018 0.0065
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.0399 0.0643
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0018 0.0018
Brugia malayi glutaminase DH11.1 0.0279 0.6203 1
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0103 0.1754 0.2827
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0106 0.1822 0.647
Echinococcus multilocularis acetylcholinesterase 0.0051 0.042 0.0654
Trypanosoma brucei protein kinase, putative 0.0103 0.1754 0.9624
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0018 0.0001
Toxoplasma gondii ABC1 family protein 0.0035 0.0018 0.0065
Echinococcus granulosus glycogen synthase kinase 3 beta 0.0103 0.1754 0.2821
Giardia lamblia Kinase, CMGC GSK 0.0103 0.1754 0.5
Loa Loa (eye worm) carboxylesterase 0.0051 0.042 0.0678
Giardia lamblia Kinase, CMGC GSK 0.0103 0.1754 0.5
Echinococcus multilocularis dihydrofolate reductase 0.0277 0.6172 1
Plasmodium vivax plasmepsin IV, putative 0.0145 0.2816 1
Onchocerca volvulus 0.0035 0.0018 0.0105
Loa Loa (eye worm) acetylcholinesterase 1 0.0051 0.042 0.0678
Trypanosoma cruzi glycogen synthase kinase 3, putative 0.0103 0.1754 0.9624
Loa Loa (eye worm) hypothetical protein 0.0145 0.2816 0.4539
Entamoeba histolytica protein kinase domain containing protein 0.0103 0.1754 1
Brugia malayi beta-lactamase family protein 0.0035 0.0018 0.003
Schistosoma mansoni dihydrofolate reductase 0.0277 0.6172 0.6172
Loa Loa (eye worm) hypothetical protein 0.0035 0.0018 0.003
Plasmodium falciparum plasmepsin VI 0.0145 0.2816 1
Schistosoma mansoni cathepsin D (A01 family) 0.0428 1 1
Schistosoma mansoni hypothetical protein 0.0035 0.0018 0.0018
Trichomonas vaginalis glutaminase, putative 0.0279 0.6203 1
Echinococcus multilocularis protein kinase shaggy 0.0103 0.1754 0.2821
Loa Loa (eye worm) glutaminase 2 0.0279 0.6203 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0051 0.042 0.042
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0018 0.0018
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0018 0.003
Echinococcus granulosus carboxylesterase 5A 0.0051 0.042 0.0654
Leishmania major glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 0.0103 0.1754 0.9624
Schistosoma mansoni retinoic acid receptor RXR 0.0105 0.1792 0.1792
Echinococcus granulosus acetylcholinesterase 0.0051 0.042 0.0654
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0106 0.1822 0.647
Brugia malayi beta-lactamase family protein 0.0035 0.0018 0.003
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.0399 0.0643
Loa Loa (eye worm) dihydrofolate reductase 0.0277 0.6172 0.995
Echinococcus granulosus dihydrofolate reductase 0.0277 0.6172 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0018 0.003
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.0399 0.0643
Schistosoma mansoni hypothetical protein 0.017 0.3446 0.3446
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0105 0.1792 0.2882
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0106 0.1822 1
Plasmodium vivax glycogen synthase kinase 3, putative 0.0103 0.1754 0.6229
Loa Loa (eye worm) hypothetical protein 0.0051 0.042 0.0678
Trichomonas vaginalis CMGC family protein kinase 0.0103 0.1754 0.2806
Brugia malayi Carboxylesterase family protein 0.0051 0.042 0.0678
Onchocerca volvulus 0.0035 0.0018 0.0105
Loa Loa (eye worm) CMGC/GSK protein kinase 0.0103 0.1754 0.2827
Echinococcus granulosus geminin 0.017 0.3446 0.5571
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0145 0.2816 0.4522
Plasmodium falciparum plasmepsin II 0.0145 0.2816 1
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0145 0.2816 0.4546
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0277 0.6172 1
Onchocerca volvulus 0.0035 0.0018 0.0105
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0106 0.1822 0.647
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0277 0.6172 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0018 0.003
Loa Loa (eye worm) hypothetical protein 0.0051 0.042 0.0678
Schistosoma mansoni glutaminase 0.0279 0.6203 0.6203
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0106 0.1822 1
Echinococcus granulosus acetylcholinesterase 0.0051 0.042 0.0654
Echinococcus multilocularis glycogen synthase kinase 3 beta 0.0103 0.1754 0.2821
Echinococcus multilocularis geminin 0.017 0.3446 0.5571
Loa Loa (eye worm) hypothetical protein 0.0035 0.0018 0.003
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0145 0.2816 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0399 0.0643
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0058 0.059 0.093
Toxoplasma gondii cell-cycle-associated protein kinase GSK, putative 0.0103 0.1754 0.6229
Mycobacterium ulcerans glutaminase 0.0279 0.6203 1
Plasmodium falciparum plasmepsin I 0.0145 0.2816 1
Loa Loa (eye worm) hypothetical protein 0.0035 0.0018 0.003
Brugia malayi intracellular kinase 0.0103 0.1754 0.2827
Loa Loa (eye worm) hypothetical protein 0.0035 0.0018 0.003
Schistosoma mansoni hypothetical protein 0.017 0.3446 0.3446
Toxoplasma gondii aspartyl protease ASP1 0.0145 0.2816 1
Brugia malayi hypothetical protein 0.0035 0.0018 0.0029

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 59 uM Inhibitory activity of compound against Dipeptidyl-peptidase II (DPP II) ChEMBL. 14584950
IC50 (binding) = 59 uM Inhibitory activity of compound against Dipeptidyl-peptidase II (DPP II) ChEMBL. 14584950
IC50 (binding) = 62 uM In vitro inhibition of porcine Dipeptidylpeptidase II. ChEMBL. 12270155
IC50 (binding) = 62 uM In vitro inhibition of porcine Dipeptidylpeptidase II. ChEMBL. 12270155
IC50 (binding) = 67 uM In vitro inhibition of human Dipeptidylpeptidase IV. ChEMBL. 12270155
IC50 (binding) = 67 uM Inhibitory activity against Dipeptidyl-peptidase IV (DPP IV) ChEMBL. 14584950
IC50 (binding) = 67 uM In vitro inhibition of human Dipeptidylpeptidase IV. ChEMBL. 12270155
IC50 (binding) = 67 uM Inhibitory activity against Dipeptidyl-peptidase IV (DPP IV) ChEMBL. 14584950
Ki (binding) = 5.62 mM Inhibition constant (Ki) for human intestinal peptide carrier ChEMBL. 14667225
Selectivity index (binding) = 1.1 Selectivity index of compound was determined as value for DPP IV divided by value for DPP II ChEMBL. 14584950
SI (binding) = 1.1 Selectivity for Dipeptidylpeptidase IV over Dipeptidylpeptidase II. ChEMBL. 12270155

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

3 literature references were collected for this gene.

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