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