Detailed information for compound 157232

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)CNC1CCC(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-YVZMLIKISA-N  


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
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.007 0.1969 0.1969
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
Toxoplasma gondii hypothetical protein 0.0164 0.585 0.585
Leishmania major acetyl-CoA carboxylase, putative 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.1282 0.0834
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.007 0.1969 0.3375
Trypanosoma brucei acetyl-CoA carboxylase 0.0264 1 1
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0045 0.0924 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0052 0.1202 0.0746
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0036 0.0541 0.0927
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.007 0.1969 0.1969
Echinococcus granulosus Dipeptidyl peptidase 9 0.007 0.1969 0.1509
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0036 0.0541 0.0927
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0048 0.1025 0.0552
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 0.7715 0.5
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
Brugia malayi MH2 domain containing protein 0.0133 0.4577 0.4457
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 0.7715 0.7909
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
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, AccA2 0.0101 0.3226 1
Brugia malayi hypothetical protein 0.0054 0.1282 0.0834
Trypanosoma cruzi acetyl-CoA carboxylase 0.0164 0.5832 1
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.0264 1 1
Loa Loa (eye worm) hypothetical protein 0.0164 0.585 0.5857
Schistosoma mansoni hypothetical protein 0.0189 0.6891 0.6891
Brugia malayi prolyl oligopeptidase family protein 0.0209 0.7715 0.7909
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
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0101 0.3226 0.5531
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0191 0.6976 1
Chlamydia trachomatis biotin carboxylase 0.0091 0.2843 1
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
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0101 0.3226 0.3226
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
Loa Loa (eye worm) hypothetical protein 0.0164 0.585 0.5857
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.007 0.1969 0.3375
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0036 0.0541 0.1676
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0036 0.0541 0.0927
Echinococcus multilocularis geminin 0.0189 0.6891 0.6713
Schistosoma mansoni hypothetical protein 0.0035 0.0524 0.0524
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.0191 0.6976 1
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.007 0.1969 0.1969
Brugia malayi Carboxyl transferase domain containing protein 0.0255 0.9617 1
Toxoplasma gondii pyruvate carboxylase 0.0101 0.3226 0.3226
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0048 0.1025 0.0512
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1025 0.0512
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 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
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0036 0.0541 0.0541
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0036 0.0541 0.0541
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
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0209 0.7715 0.7715
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0036 0.0541 0.0541
Schistosoma mansoni hypothetical protein 0.0189 0.6891 0.6891
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0036 0.0541 0.1676
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
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0045 0.0924 0.5
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.0101 0.3226 0.3226
Trypanosoma brucei unspecified product 0.0066 0.1798 0.1798
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
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.0264 1 1
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.0101 0.3226 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.007 0.1969 0.1969
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.0101 0.3226 0.5531
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0048 0.1025 0.0552
Loa Loa (eye worm) transcription factor SMAD2 0.0133 0.4577 0.4457
Schistosoma mansoni acetyl-CoA carboxylase 0.0264 1 1
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0209 0.7715 0.7584
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0036 0.0541 0.1676
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.0101 0.3226 1
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.0101 0.3226 0.2839
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0036 0.0541 0.1676
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0036 0.0541 0.1676
Echinococcus multilocularis Dipeptidyl peptidase 9 0.007 0.1969 0.1509
Mycobacterium ulcerans pyruvate carboxylase 0.0101 0.3226 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
Leishmania major carboxylase, putative 0.0101 0.3226 0.3226
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.0264 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0048 0.1025 0.0512
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0164 0.585 0.5857

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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