Detailed information for compound 456060

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.473 | Formula: C24H26F5N3O4
  • H donors: 2 H acceptors: 4 LogP: 1.42 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C(F)(F)F.F[C@H]1CCN(C1)C(=O)[C@H]([C@H](c1ccc(cc1)N(C(=O)c1ccc(cc1)F)C)C)N
  • InChi: 1S/C22H25F2N3O2.C2HF3O2/c1-14(20(25)22(29)27-12-11-18(24)13-27)15-5-9-19(10-6-15)26(2)21(28)16-3-7-17(23)8-4-16;3-2(4,5)1(6)7/h3-10,14,18,20H,11-13,25H2,1-2H3;(H,6,7)/t14-,18-,20-;/m0./s1
  • InChiKey: SIMGLNUVLFUZJE-HRFCLUMMSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens dipeptidyl-peptidase 7 Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 4 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus Lysosomal Pro X carboxypeptidase Get druggable targets OG5_139351 All targets in OG5_139351
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase Get druggable targets OG5_139351 All targets in OG5_139351
Loa Loa (eye worm) prolyl oligopeptidase Get druggable targets OG5_128614 All targets in OG5_128614
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma mansoni family S28 unassigned peptidase (S28 family) Get druggable targets OG5_139351 All targets in OG5_139351
Schistosoma japonicum ko:K01276 dipeptidyl-peptidase II [EC3.4.14.2], putative Get druggable targets OG5_139351 All targets in OG5_139351
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) Get druggable targets OG5_128614 All targets in OG5_128614
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614

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
Mycobacterium tuberculosis 3-dehydroquinate dehydratase AroD (AROQ) (3-dehydroquinase) (type II dhqase) 0.1358 1 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0209 0.1192 0.3597
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0209 0.1192 0.3597
Schistosoma mansoni family S28 unassigned peptidase (S28 family) 0.0456 0.3088 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.007 0.0127 0.5
Echinococcus granulosus Lysosomal Pro X carboxypeptidase 0.0456 0.3088 1
Echinococcus multilocularis Lysosomal Pro X carboxypeptidase 0.0456 0.3088 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.007 0.0127 0.5
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.007 0.0127 0.5
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.007 0.0127 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 0.1192 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 0.1192 0.5
Mycobacterium ulcerans 3-dehydroquinate dehydratase 0.1358 1 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.007 0.0127 0.5
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0209 0.1192 0.3597
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.007 0.0127 0.5
Brugia malayi prolyl oligopeptidase family protein 0.007 0.0127 0.1067
Brugia malayi prolyl oligopeptidase family protein 0.0209 0.1192 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.3 uM Inhibition of human recombinant DPP4 expressed in SF9 cells ChEMBL. 17350841
IC50 (binding) = 0.3 uM Inhibition of human recombinant DPP4 expressed in SF9 cells ChEMBL. 17350841
IC50 (binding) = 4.7 uM Inhibition of human recombinant QPP expressed in SF9 cells ChEMBL. 17350841
IC50 (binding) = 4.7 uM Inhibition of human recombinant QPP expressed in SF9 cells ChEMBL. 17350841
IC50 (binding) > 100 uM Inhibition of human DPP8 after 15 mins by continuous fluorescent assay ChEMBL. 17350841
IC50 (binding) > 100 uM Inhibition of human DPP9 after 15 mins by continuous fluorescent assay ChEMBL. 17350841
IC50 (binding) > 100 uM Inhibition of human DPP8 after 15 mins by continuous fluorescent assay ChEMBL. 17350841
IC50 (binding) > 100 uM Inhibition of human DPP9 after 15 mins by continuous fluorescent assay ChEMBL. 17350841

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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