Detailed information for compound 417871

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 427.825 | Formula: C20H19ClF3N2O3-
  • 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/p-1/t13-,17+;/m1./s1
  • InChiKey: BIPTYAJUBCKRSI-YNDBEVAQSA-M  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.005 0.0044 0.0396
Giardia lamblia Kinesin-5 0.0367 0.1182 1
Schistosoma mansoni hypothetical protein 0.2459 0.8683 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.005 0.0044 0.037
Brugia malayi Kinesin motor domain containing protein 0.0367 0.1182 1
Trypanosoma cruzi hypothetical protein, conserved 0.005 0.0044 0.0396
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
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.005 0.0044 1
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.0472 0.0472
Brugia malayi prolyl oligopeptidase family protein 0.035 0.112 0.9476
Entamoeba histolytica dipeptidyl-peptidase, putative 0.005 0.0044 0.037
Schistosoma mansoni alpha-glucosidase 0.0146 0.0388 0.0447
Plasmodium vivax kinesin-5 0.0367 0.1182 1
Onchocerca volvulus 0.0098 0.0216 0.1605
Leishmania major oligopeptidase b 0.005 0.0044 0.0396
Mycobacterium tuberculosis Probable peptidase 0.005 0.0044 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0169 0.0472 0.3996
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
Schistosoma mansoni alpha-glucosidase 0.0146 0.0388 0.0447
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0345 0.1104 1
Entamoeba histolytica kinesin, putative 0.0367 0.1182 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.0051 0.0432
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0345 0.1104 0.1271
Echinococcus granulosus prolyl endopeptidase 0.005 0.0044 0.0044
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
Plasmodium falciparum kinesin-5 0.0367 0.1182 1
Echinococcus granulosus lysosomal alpha glucosidase 0.0169 0.0472 0.0472
Schistosoma mansoni acylaminoacyl-peptidase (S09 family) 0.005 0.0044 0.005
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0345 0.1104 0.1104
Schistosoma mansoni kinesin eg-5 0.0367 0.1182 0.1361
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0345 0.1104 1
Trichomonas vaginalis conserved hypothetical protein 0.005 0.0044 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0345 0.1104 1
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.005 0.0044 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.005 0.0044 0.5
Brugia malayi hypothetical protein 0.0161 0.0444 0.3753
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.005 0.0044 1
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
Toxoplasma gondii kinesin motor domain-containing protein 0.0367 0.1182 1
Brugia malayi prolyl oligopeptidase family protein 0.005 0.0044 0.037
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.035 0.112 0.112
Trypanosoma brucei Alpha/beta hydrolase domain-containing protein 0.005 0.0044 0.0396
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.0051 0.0432
Entamoeba histolytica hypothetical protein, conserved 0.005 0.0044 0.037
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
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.005 0.0044 0.0396
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0345 0.1104 1
Loa Loa (eye worm) hypothetical protein 0.005 0.0044 0.037
Brugia malayi prolyl oligopeptidase family protein 0.0345 0.1104 0.9341
Trypanosoma brucei prolyl endopeptidase 0.005 0.0044 0.0396
Echinococcus multilocularis acylamino acid releasing enzyme 0.005 0.0044 0.0044
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.035 0.112 0.112
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
Loa Loa (eye worm) hypothetical protein 0.0184 0.0526 0.4448
Toxoplasma gondii acylaminoacyl-peptidase, putative 0.005 0.0044 0.037
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0345 0.1104 1
Echinococcus multilocularis prolyl endopeptidase 0.005 0.0044 0.0044
Echinococcus granulosus Dipeptidyl peptidase 9 0.0345 0.1104 0.1104
Brugia malayi prolyl oligopeptidase family protein 0.005 0.0044 0.037
Loa Loa (eye worm) prolyl oligopeptidase 0.005 0.0044 0.037
Trypanosoma brucei oligopeptidase b 0.005 0.0044 0.0396
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.0051 0.0432
Brugia malayi prolyl oligopeptidase family protein 0.005 0.0044 0.037
Echinococcus multilocularis lysosomal alpha glucosidase 0.0169 0.0472 0.0472
Entamoeba histolytica prolyl oligopeptidase family protein 0.005 0.0044 0.037
Echinococcus granulosus acylamino acid releasing enzyme 0.005 0.0044 0.0044
Toxoplasma gondii hypothetical protein 0.005 0.0044 0.037
Entamoeba histolytica prolyl oligopeptidase family protein 0.005 0.0044 0.037
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
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0211 0.0622 0.5263
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.035 0.112 0.129
Loa Loa (eye worm) prolyl oligopeptidase 0.035 0.112 0.9476
Toxoplasma gondii prolyl endopeptidase 0.005 0.0044 0.037
Trypanosoma cruzi hypothetical protein, conserved 0.005 0.0044 0.0396
Loa Loa (eye worm) hypothetical protein 0.0161 0.0444 0.3753

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 223 ng.hr/Kg AUC in rat at 5 mg/kg, po ChEMBL. 17367123
Cmax (ADMET) = 192 ng/ml Cmax in rat at 5 mg/kg, po ChEMBL. 17367123
Cp (ADMET) = 2.18 L/hr.Kg Plasma clearance in rat at 5 mg/kg, iv ChEMBL. 17367123
F (ADMET) = 9 % Oral bioavailability in rat at 5 mg/kg, po ChEMBL. 17367123
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
Selectivity ratio (binding) = 1000 Selectivity for DPP4 over DPP9 ChEMBL. 17367123
Selectivity ratio (binding) = 1000 Selectivity for DPP4 over DPP8 ChEMBL. 17367123
t1/2 (ADMET) = 0.42 hr Half life in rat at 5 mg/kg, po ChEMBL. 17367123
Vss (ADMET) = 1.04 L/Kg Volume of distribution at steady state in rat at 5 mg/kg, iv 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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