Detailed information for compound 447063

Basic information

Technical information
  • TDR Targets ID: 447063
  • Name: (2S)-2,6-diamino-1-(1-diphenoxyphosphoryl-1,3 -dihydroisoindol-2-yl)hexan-1-one
  • MW: 479.508 | Formula: C26H30N3O4P
  • H donors: 2 H acceptors: 2 LogP: 3.05 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCC[C@@H](C(=O)N1Cc2c(C1P(=O)(Oc1ccccc1)Oc1ccccc1)cccc2)N
  • InChi: 1S/C26H30N3O4P/c27-18-10-9-17-24(28)25(30)29-19-20-11-7-8-16-23(20)26(29)34(31,32-21-12-3-1-4-13-21)33-22-14-5-2-6-15-22/h1-8,11-16,24,26H,9-10,17-19,27-28H2/t24-,26?/m0/s1
  • InChiKey: DOUNIZVUDJWDSG-QSAPEBAKSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2,6-diamino-1-(1-diphenoxyphosphorylisoindolin-2-yl)hexan-1-one
  • (2S)-2,6-diamino-1-(1-diphenoxyphosphoryl-2-isoindolinyl)-1-hexanone
  • (2S)-2,6-bis(azanyl)-1-(1-diphenoxyphosphoryl-1,3-dihydroisoindol-2-yl)hexan-1-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dipeptidyl-peptidase 8 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma japonicum ko:K08656 dipeptidyl-peptidase 9, putative Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma brucei serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania braziliensis dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania donovani serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania infantum dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus granulosus Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Leishmania mexicana dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B Get druggable targets OG5_129743 All targets in OG5_129743
Echinococcus multilocularis Dipeptidyl peptidase 9 Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma brucei gambiense dipeptidyl-peptidase 8-like serine protease Get druggable targets OG5_129743 All targets in OG5_129743
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative Get druggable targets OG5_129743 All targets in OG5_129743
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
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0036 0.0549 0.5
Brugia malayi hypothetical protein 0.0054 0.1427 0.2581
Toxoplasma gondii ABC1 family protein 0.0036 0.0549 0.1133
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0124 0.4847 1
Trichomonas vaginalis ubiquitin-conjugating enzyme E2, putative 0.0124 0.4847 1
Loa Loa (eye worm) prolyl oligopeptidase 0.007 0.2238 0.4618
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0124 0.4847 0.5992
Mycobacterium ulcerans esterase/lipase LipP 0.0036 0.0549 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0124 0.4847 0.8768
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0124 0.4847 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0138 0.5528 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.3433 0.4021
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.3433 0.4021
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0124 0.4847 0.8768
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0036 0.0549 0.0994
Echinococcus granulosus geminin 0.0182 0.7722 1
Loa Loa (eye worm) hypothetical protein 0.0036 0.0549 0.1133
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.007 0.2238 0.4009
Brugia malayi beta-lactamase family protein 0.0036 0.0549 0.0994
Brugia malayi beta-lactamase 0.0036 0.0549 0.0994
Loa Loa (eye worm) hypothetical protein 0.0054 0.1427 0.2944
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0138 0.5528 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0138 0.5528 0.6942
Loa Loa (eye worm) hypothetical protein 0.0122 0.4763 0.9827
Loa Loa (eye worm) hypothetical protein 0.0036 0.0549 0.1133
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0124 0.4847 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0138 0.5528 0.6942
Schistosoma mansoni hypothetical protein 0.0182 0.7722 1
Brugia malayi prolyl oligopeptidase family protein 0.007 0.2238 0.4049
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.007 0.2238 0.2355
Loa Loa (eye worm) hypothetical protein 0.0036 0.0549 0.1133
Loa Loa (eye worm) hypothetical protein 0.0036 0.0549 0.1133
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.3433 0.4021
Schistosoma mansoni hypothetical protein 0.0182 0.7722 1
Onchocerca volvulus Huntingtin homolog 0.0122 0.4763 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0124 0.4847 0.8768
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.3433 0.4021
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0138 0.5528 0.6942
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0124 0.4847 0.5992
Plasmodium vivax hypothetical protein, conserved 0.0036 0.0549 0.1133
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.007 0.2238 0.2355
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0124 0.4847 0.8768
Loa Loa (eye worm) hypothetical protein 0.0084 0.2897 0.5977
Mycobacterium ulcerans beta-lactamase 0.0036 0.0549 0.5
Entamoeba histolytica ubiquitin-conjugating enzyme family protein 0.0124 0.4847 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0138 0.5528 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.007 0.2238 0.2355
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0095 0.3433 0.7083
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0549 0.0994
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0138 0.5528 1
Loa Loa (eye worm) hypothetical protein 0.0122 0.4763 0.9827
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0036 0.0549 0.1133
Leishmania major hypothetical protein, conserved 0.0036 0.0549 0.0994
Mycobacterium leprae conserved hypothetical protein 0.0036 0.0549 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0036 0.0549 0.0994
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0095 0.3433 0.621
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0095 0.3433 0.4021
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0124 0.4847 1
Mycobacterium leprae Probable lipase LipE 0.0036 0.0549 0.5
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0124 0.4847 0.8768
Brugia malayi hypothetical protein 0.0122 0.4763 0.8616
Mycobacterium ulcerans hypothetical protein 0.0036 0.0549 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0138 0.5528 1
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0124 0.4847 0.5992
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0124 0.4847 0.8768
Loa Loa (eye worm) beta-lactamase 0.0036 0.0549 0.1133
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0095 0.3433 0.4021
Loa Loa (eye worm) hypothetical protein 0.0036 0.0549 0.1133
Brugia malayi beta-lactamase family protein 0.0036 0.0549 0.0994
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0095 0.3433 0.4021
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.007 0.2238 0.4618
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0124 0.4847 1
Brugia malayi prolyl oligopeptidase family protein 0.0138 0.5528 1
Mycobacterium ulcerans lipase LipD 0.0036 0.0549 0.5
Loa Loa (eye worm) hypothetical protein 0.0036 0.0549 0.1133
Echinococcus multilocularis geminin 0.0182 0.7722 1
Onchocerca volvulus Huntingtin homolog 0.0122 0.4763 1
Trypanosoma brucei hypothetical protein, conserved 0.0036 0.0549 0.0994
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0124 0.4847 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of human DPP2 ChEMBL. 17958345
IC50 (binding) 0 Inhibition of human DPP2 ChEMBL. 17958345
IC50 (binding) = 2.11 uM Inhibition of human DPP8 ChEMBL. 17958345
IC50 (binding) = 2.11 uM Inhibition of human DPP8 ChEMBL. 17958345
IC50 (binding) > 500 uM Inhibition of human DPP4 ChEMBL. 17958345
IC50 (binding) > 500 uM Inhibition of human DPP4 ChEMBL. 17958345

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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