Detailed information for compound 1032135

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.833 | Formula: C20H20ClF3N2O3
  • H donors: 1 H acceptors: 1 LogP: 3.18 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C1C[C@@H]([C@H](CN1CCc1ccc2c(c1)OCO2)N)c1cc(F)c(cc1F)F.Cl
  • InChi: 1S/C20H19F3N2O3.ClH/c21-14-8-16(23)15(22)6-12(14)13-7-20(26)25(9-17(13)24)4-3-11-1-2-18-19(5-11)28-10-27-18;/h1-2,5-6,8,13,17H,3-4,7,9-10,24H2;1H/t13-,17+;/m1./s1
  • InChiKey: BIPTYAJUBCKRSI-YNDBEVAQSA-N  


Substructure search Similarity search

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 4 Starlite/ChEMBL References
Homo sapiens dipeptidyl-peptidase 9 Starlite/ChEMBL References
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
Brugia malayi prolyl oligopeptidase family protein 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
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 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
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 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
Echinococcus granulosus dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 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
Loa Loa (eye worm) prolyl oligopeptidase Get druggable targets OG5_128614 All targets in OG5_128614
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
Trypanosoma brucei gambiense dipeptidyl-peptidase 8-like serine protease Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) Get druggable targets OG5_128614 All targets in OG5_128614
Leishmania donovani 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
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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129743 All targets in OG5_129743
Schistosoma japonicum ko:K01278 dipeptidyl-peptidase 4, putative 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
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 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 dipeptidyl-peptidase 9 (S09 family) 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
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
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
Plasmodium vivax kinesin-5 0.0367 0.1182 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.005 0.0044 0.037
Schistosoma mansoni alpha-glucosidase 0.0146 0.0388 0.0447
Onchocerca volvulus 0.0098 0.0216 0.1605
Leishmania major oligopeptidase b 0.005 0.0044 0.0396
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0169 0.0472 0.3996
Mycobacterium tuberculosis Probable peptidase 0.005 0.0044 0.5
Trypanosoma cruzi prolyl endopeptidase 0.005 0.0044 0.0396
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.005 0.0044 0.0396
Entamoeba histolytica prolyl oligopeptidase family protein 0.005 0.0044 0.037
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.005 0.0044 0.005
Entamoeba histolytica kinesin, putative 0.0367 0.1182 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0345 0.1104 1
Schistosoma mansoni alpha-glucosidase 0.0146 0.0388 0.0447
Giardia lamblia Kinesin-5 0.0367 0.1182 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.005 0.0044 0.0396
Entamoeba histolytica dipeptidyl-peptidase, putative 0.005 0.0044 0.037
Brugia malayi Kinesin motor domain containing protein 0.0367 0.1182 1
Schistosoma mansoni hypothetical protein 0.2459 0.8683 1
Trypanosoma cruzi hypothetical protein, conserved 0.005 0.0044 0.0396
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.005 0.0044 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.035 0.112 1
Loa Loa (eye worm) kinesin-like protein KLP2 0.0367 0.1182 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.0472 0.0472
Brugia malayi prolyl oligopeptidase family protein 0.035 0.112 0.9476
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0345 0.1104 1
Schistosoma mansoni kinesin eg-5 0.0367 0.1182 0.1361
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0345 0.1104 1
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0044 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.005 0.0044 0.5
Brugia malayi hypothetical protein 0.0161 0.0444 0.3753
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.005 0.0044 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.0044 0.037
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.005 0.0044 0.0396
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.005 0.0044 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0051 0.0432
Echinococcus granulosus prolyl endopeptidase 0.005 0.0044 0.0044
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0345 0.1104 0.1271
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.005 0.0044 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.005 0.0044 0.005
Echinococcus granulosus lysosomal alpha glucosidase 0.0169 0.0472 0.0472
Plasmodium falciparum kinesin-5 0.0367 0.1182 1
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.005 0.0044 0.005
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0345 0.1104 0.1104
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.005 0.0044 0.0396
Loa Loa (eye worm) hypothetical protein 0.005 0.0044 0.037
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0345 0.1104 1
Brugia malayi prolyl oligopeptidase family protein 0.0345 0.1104 0.9341
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.035 0.112 0.112
Trypanosoma brucei prolyl endopeptidase 0.005 0.0044 0.0396
Echinococcus multilocularis acylamino acid releasing enzyme 0.005 0.0044 0.0044
Echinococcus multilocularis kinesin family 1 0.2827 1 1
Loa Loa (eye worm) hypothetical protein 0.0052 0.0051 0.0432
Trypanosoma cruzi oligopeptidase b 0.005 0.0044 0.0396
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.005 0.0044 0.037
Loa Loa (eye worm) hypothetical protein 0.0184 0.0526 0.4448
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0345 0.1104 1
Echinococcus granulosus Dipeptidyl peptidase 9 0.0345 0.1104 0.1104
Echinococcus multilocularis prolyl endopeptidase 0.005 0.0044 0.0044
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0051 0.0432
Loa Loa (eye worm) prolyl oligopeptidase 0.005 0.0044 0.037
Brugia malayi prolyl oligopeptidase family protein 0.005 0.0044 0.037
Trypanosoma brucei oligopeptidase b 0.005 0.0044 0.0396
Brugia malayi prolyl oligopeptidase family protein 0.005 0.0044 0.037
Toxoplasma gondii kinesin motor domain-containing protein 0.0367 0.1182 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.035 0.112 0.112
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.005 0.0044 0.0396
Entamoeba histolytica hypothetical protein, conserved 0.005 0.0044 0.037
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0051 0.0432
Leishmania major oligopeptidase B-like protein,serine peptidase, clan SC, family S9A-like protein 0.005 0.0044 0.0396
Trypanosoma cruzi oligopeptidase b 0.005 0.0044 0.0396
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.005 0.0044 0.005
Brugia malayi Glycosyl hydrolases family 31 protein 0.0169 0.0472 0.3996
Trypanosoma brucei prolyl oligopeptidase, putative 0.005 0.0044 0.0396
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.035 0.112 0.129
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0211 0.0622 0.5263
Loa Loa (eye worm) prolyl oligopeptidase 0.035 0.112 0.9476
Toxoplasma gondii prolyl endopeptidase 0.005 0.0044 0.037
Loa Loa (eye worm) hypothetical protein 0.0161 0.0444 0.3753
Trypanosoma cruzi hypothetical protein, conserved 0.005 0.0044 0.0396
Brugia malayi prolyl oligopeptidase family protein 0.005 0.0044 0.037
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.0472 0.0472
Echinococcus granulosus acylamino acid releasing enzyme 0.005 0.0044 0.0044
Entamoeba histolytica prolyl oligopeptidase family protein 0.005 0.0044 0.037
Entamoeba histolytica prolyl oligopeptidase family protein 0.005 0.0044 0.037
Toxoplasma gondii hypothetical protein 0.005 0.0044 0.037

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 3.2 nM Inhibition of human DPP4 ChEMBL. 17367123
Ki (binding) > 3000 nM Inhibition of DPP8 ChEMBL. 17367123
Ki (binding) > 3000 nM Inhibition of DPP9 ChEMBL. 17367123

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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