Detailed information for compound 164038

Basic information

Technical information
  • TDR Targets ID: 164038
  • Name: (2S)-2-amino-4-[(4-chlorophenyl)methylamino]- 1-(2-methylpiperidin-1-yl)butan-1-one
  • MW: 323.861 | Formula: C17H26ClN3O
  • H donors: 2 H acceptors: 1 LogP: 2.18 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)CNCC[C@@H](C(=O)N1CCCCC1C)N
  • InChi: 1S/C17H26ClN3O/c1-13-4-2-3-11-21(13)17(22)16(19)9-10-20-12-14-5-7-15(18)8-6-14/h5-8,13,16,20H,2-4,9-12,19H2,1H3/t13?,16-/m0/s1
  • InChiKey: POOPGRHMUPMLQW-VYIIXAMBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(2-methyl-1-piperidyl)butan-1-one
  • (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(2-methyl-1-piperidinyl)-1-butanone
  • (2S)-2-azanyl-4-[(4-chlorophenyl)methylamino]-1-(2-methylpiperidin-1-yl)butan-1-one
  • (2S)-2-amino-4-[(4-chlorobenzyl)amino]-1-(2-methylpiperidino)butan-1-one
  • (2S)-2-amino-4-[(4-chlorophenyl)methylamino]-1-(2-methyl-1-piperidinyl)butan-1-one
  • (2S)-2-amino-4-[(4-chlorobenzyl)amino]-1-(2-methyl-1-piperidyl)butan-1-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dipeptidyl-peptidase 7 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K01276 dipeptidyl-peptidase II [EC3.4.14.2], putative Get druggable targets OG5_139351 All targets in OG5_139351
Schistosoma mansoni family S28 unassigned peptidase (S28 family) Get druggable targets OG5_139351 All targets in OG5_139351
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase Get druggable targets OG5_139351 All targets in OG5_139351
Echinococcus granulosus Lysosomal Pro X carboxypeptidase Get druggable targets OG5_139351 All targets in OG5_139351
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma cruzi serine carboxypeptidase S28, putative dipeptidyl-peptidase 7 492 aa 471 aa 25.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Upstream activation factor subunit UAF30 0.019 0.3147 0.3147
Leishmania major hypothetical protein, conserved 0.0068 0 0.5
Leishmania major hypothetical protein, conserved 0.0068 0 0.5
Brugia malayi brahma associated protein 60 kDa 0.019 0.3147 1
Chlamydia trachomatis SWIB complex protein 0.019 0.3147 0.5
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.019 0.3147 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0068 0 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0068 0 0.5
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0068 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.019 0.3147 0.3147
Schistosoma mansoni brg-1 associated factor 0.019 0.3147 0.3147
Onchocerca volvulus 0.019 0.3147 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0068 0 0.5
Schistosoma mansoni hypothetical protein 0.019 0.3147 0.3147
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.019 0.3147 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0068 0 0.5
Loa Loa (eye worm) brahma associated protein 0.019 0.3147 1
Trichomonas vaginalis conserved hypothetical protein 0.019 0.3147 0.5
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0456 1 1
Trypanosoma brucei hypothetical protein, conserved 0.0068 0 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.019 0.3147 1
Brugia malayi SWIB/MDM2 domain containing protein 0.019 0.3147 1
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.019 0.3147 1
Plasmodium vivax hypothetical protein, conserved 0.019 0.3147 0.5
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0456 1 1
Chlamydia trachomatis DNA topoisomerase I 0.019 0.3147 0.5
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0068 0 0.5
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.019 0.3147 0.5
Leishmania major hypothetical protein, conserved 0.0068 0 0.5
Schistosoma mansoni hypothetical protein 0.019 0.3147 0.3147
Brugia malayi brahma associated protein 60 kDa 0.019 0.3147 1
Trypanosoma cruzi WLM domain containing protein, putative 0.0068 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0068 0 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0068 0 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.019 0.3147 0.3147
Echinococcus multilocularis SWI:SNF matrix associated 0.019 0.3147 0.3147
Trypanosoma cruzi hypothetical protein, conserved 0.0068 0 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.019 0.3147 0.3147
Schistosoma mansoni hypothetical protein 0.019 0.3147 0.3147
Echinococcus multilocularis SWI:SNF matrix associated 0.019 0.3147 0.3147
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0068 0 0.5
Leishmania major hypothetical protein, conserved 0.0068 0 0.5
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.019 0.3147 1
Leishmania major hypothetical protein, conserved 0.0068 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0068 0 0.5
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0068 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.3 nM Inhibition of human Dipeptidyl-peptidase II (DPP II) ChEMBL. 15139769
IC50 (binding) = 2.3 nM Inhibition of human Dipeptidyl-peptidase II (DPP II) ChEMBL. 15139769
IC50 (binding) > 500 uM Inhibition of human Dipeptidyl-peptidase IV (DPP IV) ChEMBL. 15139769
IC50 (binding) > 500 uM Inhibition of human Dipeptidyl-peptidase IV (DPP IV) ChEMBL. 15139769
SI (binding) > 220000 Ratio of IC50 for DPP IV to that of IC50 for DPP II ChEMBL. 15139769

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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