Detailed information for compound 335013

Basic information

Technical information
  • TDR Targets ID: 335013
  • Name: (2S)-2-[(2-benzyl-1-phenylmethoxycarbonylazet idine-2-carbonyl)amino]propanoic acid
  • MW: 396.436 | Formula: C22H24N2O5
  • H donors: 2 H acceptors: 4 LogP: 2.91 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)[C@@H](NC(=O)C1(CCN1C(=O)OCc1ccccc1)Cc1ccccc1)C
  • InChi: 1S/C22H24N2O5/c1-16(19(25)26)23-20(27)22(14-17-8-4-2-5-9-17)12-13-24(22)21(28)29-15-18-10-6-3-7-11-18/h2-11,16H,12-15H2,1H3,(H,23,27)(H,25,26)/t16-,22?/m0/s1
  • InChiKey: QGPCINKYBMXWEQ-CISYCMJJSA-N  

Network

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Synonyms

  • (2S)-2-[(2-benzyl-1-benzyloxycarbonyl-azetidine-2-carbonyl)amino]propanoic acid
  • (2S)-2-[[(2-benzyl-1-benzyloxycarbonyl-2-azetidinyl)-oxomethyl]amino]propanoic acid
  • (2S)-2-[[1-phenylmethoxycarbonyl-2-(phenylmethyl)azetidin-2-yl]carbonylamino]propanoic acid
  • (2S)-2-[(2-benzyl-1-carbobenzoxy-azetidine-2-carbonyl)amino]propionic acid
  • (2S)-2-[[1-(phenylmethoxycarbonyl)-2-(phenylmethyl)azetidine-2-carbonyl]amino]propanoic acid
  • (2S)-2-[[oxo-[1-[oxo-(phenylmethoxy)methyl]-2-(phenylmethyl)-2-azetidinyl]methyl]amino]propanoic acid
  • (2S)-2-[[2-(benzyl)-1-(benzyloxycarbonyl)azetidine-2-carbonyl]amino]propionic acid
  • (2S)-2-[[1-(phenylmethoxycarbonyl)-2-(phenylmethyl)azetidin-2-yl]carbonylamino]propanoic acid

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
Toxoplasma gondii hypothetical protein 0.0891 0.4727 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.1203 1 1
Schistosoma mansoni protein farnesyltransferase alpha subunit 0.1203 1 1
Loa Loa (eye worm) hypothetical protein 0.1203 1 1
Entamoeba histolytica protein farnesyltransferase alpha subunit, putative 0.1203 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.0891 0.4727 0.1427
Trichomonas vaginalis protein farnesyltransferase alpha subunit/RAB geranylgeranyl transferase alpha subunit, putative 0.1203 1 1
Trichomonas vaginalis protein farnesyltransferase alpha subunit, putative 0.1203 1 1
Echinococcus granulosus protein farnesyltransferase alpha subunit 0.1203 1 1
Plasmodium vivax prenyltransferase alpha subunit, putative 0.1203 1 1
Plasmodium falciparum protein farnesyltransferase subunit alpha 0.1203 1 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.0839 0.3849 0.5
Loa Loa (eye worm) prenyltransferase alpha subunit repeat containing protein 0.1203 1 1
Giardia lamblia Rab geranylgeranyltransferase 0.1203 1 1
Trypanosoma cruzi protein farnesyltransferase, putative 0.0839 0.3849 0.5
Plasmodium vivax farnesyltransferase beta subunit, putative 0.0839 0.3849 0.3849
Echinococcus multilocularis protein farnesyltransferase alpha subunit 0.1203 1 1
Trypanosoma brucei protein farnesyltransferase beta subunit 0.0839 0.3849 0.5
Leishmania major farnesyltransferase beta subunit 0.0839 0.3849 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 124 uM Cytotoxic concentration required to reduce HEL cell growth ChEMBL. 15801851
CC50 (functional) = 124 uM Cytotoxic concentration required to reduce HEL cell growth ChEMBL. 15801851
EC50 (functional) > 80 uM Effective concentration required to inhibit human cytomegalo virus Davis induced cytopathicity in HEL fibroblast cell line after 7 days of postinfection ChEMBL. 15801851
EC50 (functional) > 80 uM Effective concentration required to reduce varicella-zoster virus OKA(TK) plaque formation after 5 days in HEL fibroblast cell line ChEMBL. 15801851
EC50 (functional) > 80 uM Effective concentration required to reduce varicella-zoster virus 07/1(TK-) plaque formation after 5 days in HEL fibroblast cell line ChEMBL. 15801851
EC50 (functional) > 80 uM Effective concentration required to inhibit human cytomegalo virus Davis induced cytopathicity in HEL fibroblast cell line after 7 days of postinfection ChEMBL. 15801851
EC50 (functional) > 80 uM Effective concentration required to reduce varicella-zoster virus OKA(TK) plaque formation after 5 days in HEL fibroblast cell line ChEMBL. 15801851
EC50 (functional) > 80 uM Effective concentration required to reduce varicella-zoster virus 07/1(TK-) plaque formation after 5 days in HEL fibroblast cell line ChEMBL. 15801851
EC50 (functional) > 400 uM Effective concentration required to inhibit human cytomegalo virus AD-169 induced cytopathicity in HEL fibroblast cell line after 7 days of postinfection ChEMBL. 15801851
EC50 (functional) > 400 uM Effective concentration required to inhibit human cytomegalo virus AD-169 induced cytopathicity in HEL fibroblast cell line after 7 days of postinfection ChEMBL. 15801851
MCC (functional) >= 400 uM Minimum cytotoxic concentration required to cause a microscopically visible alteration of HEL fibroblast cell morphology ChEMBL. 15801851
MCC (functional) >= 400 uM Minimum cytotoxic concentration required to cause a microscopically visible alteration of HEL fibroblast cell morphology ChEMBL. 15801851

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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