Detailed information for compound 142431

Basic information

Technical information
  • TDR Targets ID: 142431
  • Name: 2-[4-[(2S)-3-[[(2S)-1-amino-4-methyl-1-oxopen tan-2-yl]amino]-3-oxo-2-[[(2S)-5-oxo-2-(phene thyloxycarbonylamino)-5-phenylmethoxypentanoy l]amino]propyl]phenoxy]acetic acid
  • MW: 718.793 | Formula: C38H46N4O10
  • H donors: 5 H acceptors: 7 LogP: 4.52 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)COc1ccc(cc1)C[C@@H](C(=O)N[C@H](C(=O)N)CC(C)C)NC(=O)[C@@H](NC(=O)OCCc1ccccc1)CCC(=O)OCc1ccccc1
  • InChi: 1S/C38H46N4O10/c1-25(2)21-31(35(39)46)40-37(48)32(22-27-13-15-29(16-14-27)51-24-33(43)44)41-36(47)30(17-18-34(45)52-23-28-11-7-4-8-12-28)42-38(49)50-20-19-26-9-5-3-6-10-26/h3-16,25,30-32H,17-24H2,1-2H3,(H2,39,46)(H,40,48)(H,41,47)(H,42,49)(H,43,44)/t30-,31-,32-/m0/s1
  • InChiKey: YLJYGDFUDXKLEN-CPCREDONSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[4-[(2S)-2-[[(2S)-5-benzyloxy-5-oxo-2-(phenethyloxycarbonylamino)pentanoyl]amino]-3-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-3-oxo-propyl]phenoxy]acetic acid
  • 2-[4-[(2S)-2-[[(2S)-5-benzyloxy-1,5-dioxo-2-[[oxo(phenethyloxy)methyl]amino]pentyl]amino]-3-[[(1S)-1-carbamoyl-3-methylbutyl]amino]-3-oxopropyl]phenoxy]acetic acid
  • 2-[4-[(2S)-3-[[(2S)-1-azanyl-4-methyl-1-oxo-pentan-2-yl]amino]-3-oxo-2-[[(2S)-5-oxo-2-(phenethyloxycarbonylamino)-5-phenylmethoxy-pentanoyl]amino]propyl]phenoxy]ethanoic acid
  • 2-[4-[(2S)-2-[[(2S)-5-benzoxy-5-keto-2-(phenethyloxycarbonylamino)pentanoyl]amino]-3-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-3-keto-propyl]phenoxy]acetic acid
  • 2-[4-[(2S)-3-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-oxo-2-[[(2S)-5-oxo-2-(2-phenylethoxycarbonylamino)-5-(phenylmethoxy)pentanoyl]amino]propyl]phenoxy]acetic acid
  • 2-[4-[(2S)-3-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-3-oxo-2-[[(2S)-5-oxo-2-(2-phenylethoxycarbonylamino)-5-(phenylmethoxy)pentanoyl]amino]propyl]phenoxy]acetic acid
  • 2-[4-[(2S)-3-[[(1S)-1-carbamoyl-3-methylbutyl]amino]-2-[[(2S)-1,5-dioxo-2-[[oxo-(2-phenylethoxy)methyl]amino]-5-(phenylmethoxy)pentyl]amino]-3-oxopropyl]phenoxy]acetic acid
  • 2-[4-[(2S)-2-[[(2S)-5-(benzyloxy)-5-keto-2-(2-phenylethoxycarbonylamino)pentanoyl]amino]-3-[[(1S)-1-carbamoyl-3-methyl-butyl]amino]-3-keto-propyl]phenoxy]acetic acid
  • 2-[4-[(2S)-3-[[(2S)-1-amino-4-methyl-1-oxo-pentan-2-yl]amino]-3-oxo-2-[[(2S)-5-oxo-2-(2-phenylethoxycarbonylamino)-5-(phenylmethoxy)pentanoyl]amino]propyl]phenoxy]ethanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Yersinia pestis Secreted effector protein Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_188455 All targets in OG5_188455
Brugia malayi Protein-tyrosine phosphatase containing protein Get druggable targets OG5_188455 All targets in OG5_188455
Onchocerca volvulus Get druggable targets OG5_188455 All targets in OG5_188455
Loa Loa (eye worm) protein-tyrosine phosphatase Get druggable targets OG5_188455 All targets in OG5_188455
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 ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.0216 1
Loa Loa (eye worm) hypothetical protein 0.002 0.0039 0.0039
Plasmodium vivax ataxin-2 like protein, putative 0.0026 0.0093 1
Schistosoma mansoni hypothetical protein 0.0032 0.0153 0.0495
Trypanosoma brucei ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.0216 1
Brugia malayi latrophilin 2 splice variant baaae 0.007 0.0511 0.0511
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0103 0.0819 0.0819
Schistosoma mansoni paired box protein pax-6 0.002 0.0039 0.0125
Echinococcus granulosus Peptidase C19 ubiquitin carboxyl terminal hydrolase 2 0.0039 0.0216 0.0698
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0093 0.4308
Onchocerca volvulus 0.1068 1 1
Trypanosoma cruzi ubiquitin carboxyl-terminal hydrolase, putative 0.0039 0.0216 1
Schistosoma mansoni hypothetical protein 0.0341 0.3087 1
Schistosoma mansoni hypothetical protein 0.007 0.0511 0.1655
Echinococcus granulosus paired box gene 3/7 (eyeless, eyegone, twin of eyeless) 0.002 0.0039 0.0125
Loa Loa (eye worm) latrophilin receptor protein 2 0.0032 0.0153 0.0153
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0032 0.0153 0.0195
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0103 0.0819 0.0819
Toxoplasma gondii LsmAD domain-containing protein 0.0026 0.0093 1
Brugia malayi hypothetical protein 0.0026 0.0093 0.0093
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0093 1
Schistosoma mansoni hypothetical protein 0.0032 0.0153 0.0495
Schistosoma mansoni ubiquitin-specific peptidase 8 (C19 family) 0.0039 0.0216 0.0698
Loa Loa (eye worm) transcription factor SMAD2 0.024 0.2126 0.2126
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0.0093 1
Loa Loa (eye worm) protein-tyrosine phosphatase 0.0483 0.444 0.444
Brugia malayi 'Paired box' domain containing protein 0.002 0.0039 0.0039
Trichomonas vaginalis conserved hypothetical protein 0.0039 0.0216 0.5
Loa Loa (eye worm) hypothetical protein 0.0026 0.0093 0.0093
Brugia malayi 'Paired box' domain containing protein 0.002 0.0039 0.0039
Brugia malayi vab-3 gene. 0.002 0.0039 0.0039
Brugia malayi MH2 domain containing protein 0.024 0.2126 0.2126
Brugia malayi hypothetical protein 0.0017 0.0005 0.0005
Loa Loa (eye worm) MH2 domain-containing protein 0.024 0.2126 0.2126
Schistosoma mansoni ubiquitin-specific peptidase 2 (C19 family) 0.0039 0.0216 0.0698
Echinococcus multilocularis paired box protein pax 6 0.002 0.0039 0.0049
Schistosoma mansoni paired box protein pax-1-related 0.002 0.0039 0.0125
Giardia lamblia Ubiquitin carboxyl-terminal hydrolase 4 0.0039 0.0216 0.5
Echinococcus granulosus paired box protein pax 6 0.002 0.0039 0.0125
Schistosoma mansoni hypothetical protein 0.0032 0.0153 0.0495
Schistosoma mansoni paired box protein pax-6 0.002 0.0039 0.0125
Brugia malayi Ubiquitin carboxyl-terminal hydrolase family protein 0.0039 0.0216 0.0216
Entamoeba histolytica ubiquitin carboxyl-terminal hydrolase domain containing protein 0.0039 0.0216 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0039 0.0039
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0842 0.7846 1
Brugia malayi Gooseberry protein 0.002 0.0039 0.0039
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.0216 0.5
Loa Loa (eye worm) hypothetical protein 0.007 0.0511 0.0511
Echinococcus granulosus paired box protein pax 1 0.002 0.0039 0.0125
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0032 0.0153 0.0153
Echinococcus multilocularis paired box protein pax 6 0.002 0.0039 0.0049
Trypanosoma brucei PAB1-binding protein , putative 0.0026 0.0093 0.4308
Echinococcus multilocularis ubiquitin specific protease 41 0.0039 0.0216 0.0275
Loa Loa (eye worm) hypothetical protein 0.002 0.0039 0.0039
Leishmania major hypothetical protein, conserved 0.0026 0.0093 0.4308
Loa Loa (eye worm) hypothetical protein 0.0039 0.0216 0.0216
Echinococcus multilocularis Peptidase C19, ubiquitin carboxyl terminal hydrolase 2 0.0039 0.0216 0.0275
Brugia malayi 'Paired box' domain containing protein 0.002 0.0039 0.0039
Onchocerca volvulus 0.0483 0.444 0.4419
Loa Loa (eye worm) hypothetical protein 0.0032 0.0153 0.0153
Brugia malayi paired box protein 0.002 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0157 0.1335 0.1335
Echinococcus multilocularis ubiquitin carboxyl terminal hydrolase 8 0.0039 0.0216 0.0275
Schistosoma mansoni hypothetical protein 0.0032 0.0153 0.0495
Echinococcus multilocularis geminin 0.0341 0.3087 0.3934
Brugia malayi hypothetical protein 0.0157 0.1335 0.1335
Schistosoma mansoni paired box protein pax-6 0.002 0.0039 0.0125
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0032 0.0153 0.0495
Echinococcus granulosus geminin 0.0341 0.3087 1
Loa Loa (eye worm) pax transcription factor protein 2 0.1068 1 1
Brugia malayi Protein-tyrosine phosphatase containing protein 0.0483 0.444 0.444
Trypanosoma cruzi PAB1-binding protein , putative 0.0026 0.0093 0.4308
Echinococcus multilocularis GPCR, family 2 0.0032 0.0153 0.0195
Echinococcus multilocularis paired box protein pax 1 0.002 0.0039 0.0049
Echinococcus granulosus GPCR family 2 0.0032 0.0153 0.0495
Trichomonas vaginalis Clan CA, family C19, ubiquitin hydrolase-like cysteine peptidase 0.0039 0.0216 0.5
Loa Loa (eye worm) vab-3 0.002 0.0039 0.0039
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0032 0.0153 0.0495
Onchocerca volvulus 0.0157 0.1335 0.1302
Brugia malayi Latrophilin receptor protein 2 0.0032 0.0153 0.0153
Echinococcus granulosus ubiquitin specific protease 41 0.0039 0.0216 0.0698
Onchocerca volvulus 0.0483 0.444 0.4419
Brugia malayi Calcitonin receptor-like protein seb-1 0.0103 0.0819 0.0819
Echinococcus granulosus paired box protein pax 6 0.002 0.0039 0.0125
Loa Loa (eye worm) hypothetical protein 0.002 0.0039 0.0039
Echinococcus granulosus ubiquitin carboxyl terminal hydrolase 8 0.0039 0.0216 0.0698
Schistosoma mansoni hypothetical protein 0.0341 0.3087 1
Echinococcus multilocularis paired box protein pax 6 0.002 0.0039 0.0049
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0032 0.0153 0.0195
Loa Loa (eye worm) paired box protein 0.002 0.0039 0.0039
Brugia malayi paired box pox-meso protein 0.002 0.0039 0.0039
Loa Loa (eye worm) hypothetical protein 0.0103 0.0819 0.0819
Leishmania major ubiquitin hydrolase, putative,cysteine peptidase, Clan CA, family C19, putative 0.0039 0.0216 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 8 uM Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in E. coli BL21 (DE3) cells ChEMBL. 12852970
IC50 (binding) = 8 uM Inhibition of Tyrosine phosphatase from Yersinia pestis expressed in E. coli BL21 (DE3) cells ChEMBL. 12852970
IC50 (binding) = 58.2 uM Inhibition of human Protein-tyrosine phosphatase 1B expressed in E. coli BL21 (DE3) cells ChEMBL. 12852970
IC50 (binding) = 58.2 uM Inhibition of human Protein-tyrosine phosphatase 1B expressed in E. coli BL21 (DE3) cells ChEMBL. 12852970

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.