Detailed information for compound 1830791

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 395.422 | Formula: C19H24F3N5O
  • H donors: 2 H acceptors: 3 LogP: 2.8 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C[C@@H]1CCCN1C(=O)CN[C@@H]1CC[C@H](CC1)Nc1ccc(cn1)C(F)(F)F
  • InChi: 1S/C19H24F3N5O/c20-19(21,22)13-3-8-17(25-11-13)26-15-6-4-14(5-7-15)24-12-18(28)27-9-1-2-16(27)10-23/h3,8,11,14-16,24H,1-2,4-7,9,12H2,(H,25,26)/t14-,15-,16-/m0/s1
  • InChiKey: NTXLNAGKWGQECP-JYJNAYRXSA-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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Candida albicans dipeptidyl aminopeptidase B Get druggable targets OG5_128614 All targets in OG5_128614
Loa Loa (eye worm) prolyl oligopeptidase 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
Brugia malayi prolyl oligopeptidase family protein Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus dipeptidyl aminopeptidaseprotein Get druggable targets OG5_128614 All targets in OG5_128614
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 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
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
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0052 0.1202 0.0746
Loa Loa (eye worm) hypothetical protein 0.0052 0.1202 0.0746
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0045 0.0924 0.5
Trypanosoma brucei unspecified product 0.0066 0.1798 0.1798
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0101 0.3226 0.3226
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.0255 0.9617 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0133 0.4577 0.4457
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0036 0.0541 0.1676
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0036 0.0541 0.0541
Schistosoma mansoni hypothetical protein 0.0189 0.6891 0.6891
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.007 0.1969 0.1969
Schistosoma mansoni pyruvate carboxylase 0.0101 0.3226 0.3226
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0036 0.0541 0.0541
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0209 0.7715 0.7715
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0036 0.0541 0.0541
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.0101 0.3226 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0164 0.585 0.5857
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1025 0.0512
Leishmania major carboxylase, putative 0.0101 0.3226 0.3226
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0264 1 1
Echinococcus granulosus geminin 0.0189 0.6891 0.6713
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.0101 0.3226 1
Mycobacterium ulcerans pyruvate carboxylase 0.0101 0.3226 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.007 0.1969 0.1509
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0036 0.0541 0.1676
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0036 0.0541 0.1676
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0036 0.0541 0.1676
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0101 0.3226 0.2839
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0101 0.3226 1
Loa Loa (eye worm) transcription factor SMAD2 0.0133 0.4577 0.4457
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1025 0.0552
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0209 0.7715 0.7584
Schistosoma mansoni acetyl-CoA carboxylase 0.0264 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.007 0.1969 0.1969
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0101 0.3226 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0264 1 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0101 0.3226 0.5531
Brugia malayi Calcitonin receptor-like protein seb-1 0.0052 0.1202 0.0746
Brugia malayi prolyl oligopeptidase family protein 0.007 0.1969 0.1589
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.0101 0.3226 1
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.0101 0.3226 0.3226
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 0.7715 0.7909
Brugia malayi MH2 domain containing protein 0.0133 0.4577 0.4457
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1025 0.0512
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0101 0.3226 0.3226
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0036 0.0541 0.0927
Echinococcus granulosus Dipeptidyl peptidase 9 0.007 0.1969 0.1509
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 0.7715 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1025 0.0552
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0036 0.0541 0.0927
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1202 0.0746
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0045 0.0924 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.007 0.1969 0.1969
Leishmania major acetyl-CoA carboxylase, putative 0.0264 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.007 0.1969 0.3375
Trypanosoma brucei acetyl-CoA carboxylase 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1282 0.0834
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.0101 0.3226 0.2839
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0036 0.0541 0.0541
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1025 0.1025
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.007 0.1969 0.1969
Toxoplasma gondii hypothetical protein 0.0164 0.585 0.585
Toxoplasma gondii pyruvate carboxylase 0.0101 0.3226 0.3226
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1025 0.0512
Brugia malayi Carboxyl transferase domain containing protein 0.0255 0.9617 1
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0036 0.0541 0.0541
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1025 0.0512
Schistosoma mansoni hypothetical protein 0.0035 0.0524 0.0524
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.007 0.1969 0.1969
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0191 0.6976 1
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0036 0.0541 0.1676
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.007 0.1969 0.3375
Loa Loa (eye worm) hypothetical protein 0.0164 0.585 0.5857
Echinococcus multilocularis geminin 0.0189 0.6891 0.6713
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0036 0.0541 0.0927
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1025 0.1025
Loa Loa (eye worm) hypothetical protein 0.0164 0.585 0.5857
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0036 0.0541 0.1676
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.0101 0.3226 0.3226
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0191 0.6976 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0101 0.3226 0.5531
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0101 0.3226 0.3226
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0209 0.7715 0.7584
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0036 0.0541 0.1676
Chlamydia trachomatis biotin carboxylase 0.0091 0.2843 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0048 0.1025 0.1025
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.0101 0.3226 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.585 0.5857
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0264 1 1
Trypanosoma cruzi acetyl-CoA carboxylase 0.0164 0.5832 1
Brugia malayi prolyl oligopeptidase family protein 0.0209 0.7715 0.7909
Schistosoma mansoni hypothetical protein 0.0189 0.6891 0.6891
Brugia malayi hypothetical protein 0.0054 0.1282 0.0834
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.0101 0.3226 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7 nM Inhibition of human dipeptidyl peptidase IV (DPP IV) obtained from human colonic carcinoma cells ChEMBL. 12801240

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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