Detailed information for compound 1847906

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 530.551 | Formula: C25H37Cl2N3O3S
  • H donors: 1 H acceptors: 4 LogP: 4.3 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: NCc1c(CC(C)C)nc(c(c1c1ccc(cc1)C)CC(=O)N1CCC(C1)S(=O)(=O)C)C.Cl.Cl
  • InChi: 1S/C25H35N3O3S.2ClH/c1-16(2)12-23-22(14-26)25(19-8-6-17(3)7-9-19)21(18(4)27-23)13-24(29)28-11-10-20(15-28)32(5,30)31;;/h6-9,16,20H,10-15,26H2,1-5H3;2*1H
  • InChiKey: NOVUCDGZCCISOT-UHFFFAOYSA-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
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
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
Loa Loa (eye worm) prolyl oligopeptidase 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
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
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 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0475 0.0541 0.0927
Trypanosoma cruzi acetyl-CoA carboxylase 0.2171 0.5832 1
Wolbachia endosymbiont of Brugia malayi Acetyl-CoA carboxylase, carboxyltransferase component 0.0475 0.0541 0.1676
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4 0.0475 0.0541 0.1676
Mycobacterium ulcerans acetyl-coenzyme a carboxylase carboxyl transferase (subunit beta) AccD3 0.0475 0.0541 0.1676
Plasmodium vivax biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2538 0.6976 1
Mycobacterium ulcerans pyruvate carboxylase 0.1336 0.3226 1
Trypanosoma brucei unspecified product 0.0878 0.1798 0.1798
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1336 0.3226 0.3226
Trypanosoma cruzi acetyl-CoA carboxylase, putative 0.0475 0.0541 0.0927
Echinococcus granulosus propionyl coenzyme A carboxylase alpha chain 0.1336 0.3226 0.2839
Schistosoma mansoni propionyl-CoA carboxylase beta chain mitochondrial precursor 0.0475 0.0541 0.0541
Mycobacterium ulcerans acetyl/propionyl CoA carboxylase subunit beta 0.0475 0.0541 0.1676
Trypanosoma brucei 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0475 0.0541 0.0541
Plasmodium falciparum biotin carboxylase subunit of acetyl CoA carboxylase, putative 0.2538 0.6976 1
Toxoplasma gondii acetyl-coA carboxylase ACC2 0.3507 1 1
Loa Loa (eye worm) carboxyl transferase domain-containing protein 0.3384 0.9617 0.5
Echinococcus multilocularis acetyl coenzyme A carboxylase 1 0.3507 1 1
Toxoplasma gondii acetyl-CoA carboxylase ACC1 0.3507 1 1
Schistosoma mansoni pyruvate carboxylase 0.1336 0.3226 0.3226
Schistosoma mansoni acetyl-CoA carboxylase 0.3507 1 1
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain AccA1 0.1336 0.3226 1
Chlamydia trachomatis biotin carboxylase 0.1213 0.2843 1
Leishmania major 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0475 0.0541 0.0541
Brugia malayi Carboxyl transferase domain containing protein 0.3384 0.9617 0.5
Mycobacterium ulcerans acetyl-/propionyl-CoA carboxylase subunit beta 0.0475 0.0541 0.1676
Entamoeba histolytica acetyl-coA carboxylase, putative 0.0598 0.0924 0.5
Mycobacterium ulcerans acetyl-/propionyl-coenzyme a carboxylase alpha chain, AccA2 0.1336 0.3226 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1336 0.3226 0.5531
Leishmania major acetyl-CoA carboxylase, putative 0.3507 1 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 4 AccD4_2 0.0475 0.0541 0.1676
Wolbachia endosymbiont of Brugia malayi Acetyl/propionyl-CoA carboxylase, alpha subunit 0.1336 0.3226 1
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1336 0.3226 0.3226
Leishmania major methylcrotonoyl-coa carboxylase biotinylated subunitprotein-like protein 0.1336 0.3226 0.3226
Mycobacterium tuberculosis Probable pyruvate carboxylase Pca (pyruvic carboxylase) 0.1336 0.3226 1
Mycobacterium tuberculosis Probable acetyl-/propionyl-coenzyme A carboxylase alpha chain (alpha subunit) AccA2: biotin carboxylase + biotin carboxyl carrie 0.1336 0.3226 1
Trypanosoma cruzi 3-methylcrotonyl-CoA carboxylase, putative 0.1336 0.3226 0.5531
Trypanosoma brucei acetyl-CoA carboxylase 0.3507 1 1
Mycobacterium ulcerans propionyl-CoA carboxylase beta chain 5 AccD5 0.0475 0.0541 0.1676
Schistosoma mansoni methylcrotonyl-CoA carboxylase 0.1336 0.3226 0.3226
Leishmania major propionyl-coa carboxylase beta chain, putative 0.0475 0.0541 0.0541
Leishmania major carboxylase, putative 0.1336 0.3226 0.3226
Trypanosoma brucei 3-methylcrotonyl-CoA carboxylase alpha subunit, putative 0.1336 0.3226 0.3226
Giardia lamblia Acetyl-CoA carboxylase/pyruvate carboxylase fusion protein, putative 0.0598 0.0924 0.5
Trypanosoma cruzi 3-methylcrotonoyl-CoA carboxylase beta subunit, putative 0.0475 0.0541 0.0927
Mycobacterium leprae Probable bifunctional protein acetyl-/propionyl-coenzyme A carboxylase, alpha chain AccA3 (BccP) 0.1336 0.3226 1
Mycobacterium ulcerans bifunctional protein acetyl-/propionyl-coenzyme a carboxylase (alpha chain) AccA3 0.1336 0.3226 1
Toxoplasma gondii pyruvate carboxylase 0.1336 0.3226 0.3226
Toxoplasma gondii acyl-CoA carboxyltransferase beta chain, putative 0.0475 0.0541 0.0541
Echinococcus multilocularis propionyl coenzyme A carboxylase alpha chain 0.1336 0.3226 0.2839

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 53 nM Inhibition of DDP4 in human Caco2 cells after 60 mins by spectrophotometry ChEMBL. 21163664

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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