Detailed information for compound 428707

Basic information

Technical information
  • TDR Targets ID: 428707
  • Name: methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluo rophenyl)butanoyl]-1,3-thiazolidine-4-carbony l]amino]methyl]phenyl]acetate
  • MW: 473.56 | Formula: C24H28FN3O4S
  • H donors: 2 H acceptors: 3 LogP: 2.02 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)Cc1ccc(cc1)CNC(=O)[C@@H]1CSCN1C(=O)C[C@@H](Cc1ccccc1F)N
  • InChi: 1S/C24H28FN3O4S/c1-32-23(30)10-16-6-8-17(9-7-16)13-27-24(31)21-14-33-15-28(21)22(29)12-19(26)11-18-4-2-3-5-20(18)25/h2-9,19,21H,10-15,26H2,1H3,(H,27,31)/t19-,21+/m1/s1
  • InChiKey: FZCVYOKVSXZELZ-CTNGQTDRSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate
  • 2-[4-[[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)-1-oxobutyl]-4-thiazolidinyl]-oxomethyl]amino]methyl]phenyl]acetic acid methyl ester
  • methyl 2-[4-[[[(4R)-3-[(3R)-3-azanyl-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidin-4-yl]carbonylamino]methyl]phenyl]ethanoate
  • 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]thiazolidine-4-carbonyl]amino]methyl]phenyl]acetic acid methyl ester
  • methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]1,3-thiazolidine-4-carbonyl]amino]methyl]phenyl]acetate
  • methyl 2-[4-[[[(4R)-3-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-1,3-thiazolidin-4-yl]carbonylamino]methyl]phenyl]ethanoate

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
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 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
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) Get druggable targets OG5_128614 All targets in OG5_128614
Echinococcus granulosus 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 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
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
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0021 0.0025 0.0074
Echinococcus granulosus Dipeptidyl peptidase 9 0.007 0.0378 0.0354
Entamoeba histolytica hypothetical protein 0.0037 0.0141 1
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0032 0.0108 0.5
Brugia malayi hypothetical protein 0.0054 0.026 0.1749
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0032 0.0108 0.0208
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0209 0.1367 0.1346
Plasmodium falciparum acyl-CoA synthetase 0.0019 0.0015 0.5
Schistosoma mansoni microtubule-associated protein tau 0.1421 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0021 0.0025 0.0074
Entamoeba histolytica hypothetical protein 0.0037 0.0141 1
Schistosoma mansoni transcription factor LCR-F1 0.0037 0.0141 0.0117
Loa Loa (eye worm) hypothetical protein 0.0032 0.0108 0.0688
Schistosoma mansoni hypothetical protein 0.0037 0.0141 0.0117
Entamoeba histolytica hypothetical protein 0.0037 0.0141 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.007 0.0378 0.0354
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0032 0.0108 0.0208
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.007 0.0378 0.0354
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0021 0.0025 0.0074
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.007 0.0378 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0025 0.0074
Brugia malayi prolyl oligopeptidase family protein 0.007 0.0378 0.2629
Mycobacterium ulcerans acyl-CoA synthetase 0.0032 0.0108 0.0208
Loa Loa (eye worm) hypothetical protein 0.0032 0.0108 0.0688
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0021 0.0025 0.0074
Loa Loa (eye worm) hypothetical protein 0.0021 0.0025 0.0074
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0032 0.0108 0.0208
Mycobacterium ulcerans hypothetical protein 0.0032 0.0108 0.0208
Brugia malayi prolyl oligopeptidase family protein 0.0209 0.1367 1
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.007 0.0378 0.5
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0838 0.5843 0.5833
Loa Loa (eye worm) hypothetical protein 0.0021 0.0025 0.0074
Echinococcus multilocularis microtubule associated protein 2 0.1421 1 1
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0209 0.1367 0.1346
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0037 0.0141 0.0117
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.007 0.0378 0.5
Loa Loa (eye worm) hypothetical protein 0.0032 0.0108 0.0688
Loa Loa (eye worm) hypothetical protein 0.0021 0.0025 0.0074
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0032 0.0108 0.5
Loa Loa (eye worm) hypothetical protein 0.0021 0.0025 0.0074
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0021 0.0025 0.0074
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0032 0.0108 0.024
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.007 0.0378 0.5
Entamoeba histolytica hypothetical protein 0.0037 0.0141 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0021 0.0025 0.0074
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0037 0.0141 0.0117
Loa Loa (eye worm) steroid hormone receptor 0.0021 0.0025 0.0074
Mycobacterium ulcerans bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ACP synthetase 0.0648 0.4495 1
Brugia malayi AMP-binding enzyme family protein 0.0032 0.0108 0.0619
Mycobacterium ulcerans acyl-CoA synthetase 0.0032 0.0108 0.0208
Brugia malayi AMP-binding enzyme family protein 0.0032 0.0108 0.0619
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.007 0.0378 0.5
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0015 0.0033
Plasmodium vivax acyl-CoA synthetase, putative 0.0019 0.0015 0.5
Brugia malayi AMP-binding enzyme family protein 0.0032 0.0108 0.0619
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0209 0.1367 0.1346
Loa Loa (eye worm) hypothetical protein 0.0021 0.0025 0.0074
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0021 0.0025 0.0074
Loa Loa (eye worm) hypothetical protein 0.0021 0.0025 0.0074
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0032 0.0108 0.024
Onchocerca volvulus 0.0032 0.0108 0.0619
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0019 0.0015 0.5
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0209 0.1367 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0032 0.0108 0.0208
Loa Loa (eye worm) hypothetical protein 0.0054 0.026 0.181
Brugia malayi hypothetical protein 0.0037 0.0141 0.0868
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0032 0.0108 0.0208
Loa Loa (eye worm) prolyl oligopeptidase 0.0209 0.1367 1
Loa Loa (eye worm) hypothetical protein 0.0021 0.0025 0.0074
Mycobacterium tuberculosis Bifunctional enzyme MbtA: salicyl-AMP ligase (SAL-AMP ligase) + salicyl-S-ArCP synthetase 0.0648 0.4495 1
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.007 0.0378 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 170 nM Inhibition of DPP4 ChEMBL. 17337342
IC50 (binding) = 170 nM Inhibition of DPP4 ChEMBL. 17337342

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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