Detailed information for compound 230711

Basic information

Technical information
  • TDR Targets ID: 230711
  • Name: (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3 ,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[ (3S)-2-oxo-1-phenylmethoxyazetidin-3-yl]butan ediamide
  • MW: 545.671 | Formula: C28H43N5O6
  • H donors: 3 H acceptors: 5 LogP: 1.99 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(CC(C)(C)C)N[C@@H](C(C)(C)C)C(=O)N[C@H](C(=O)N[C@H]1CN(C1=O)OCc1ccccc1)CC(=O)N(C)C
  • InChi: 1S/C28H43N5O6/c1-27(2,3)15-21(34)31-23(28(4,5)6)25(37)29-19(14-22(35)32(7)8)24(36)30-20-16-33(26(20)38)39-17-18-12-10-9-11-13-18/h9-13,19-20,23H,14-17H2,1-8H3,(H,29,37)(H,30,36)(H,31,34)/t19-,20-,23+/m0/s1
  • InChiKey: IDLZKNROBHQPED-SXWKCWPCSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S)-N-[(3S)-1-benzyloxy-2-oxo-azetidin-3-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-N',N'-dimethyl-butanediamide
  • (2S)-N-[(3S)-1-benzyloxy-2-oxo-3-azetidinyl]-2-[[(2S)-2-[(3,3-dimethyl-1-oxobutyl)amino]-3,3-dimethyl-1-oxobutyl]amino]-N',N'-dimethylbutanediamide
  • (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-N',N'-dimethyl-N-[(3S)-2-oxo-1-phenylmethoxy-azetidin-3-yl]butanediamide
  • (2S)-N-[(3S)-1-benzoxy-2-keto-azetidin-3-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-N',N'-dimethyl-succinamide
  • (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethylbutanoyl]amino]-N',N'-dimethyl-N-[(3S)-2-oxo-1-(phenylmethoxy)azetidin-3-yl]butanediamide
  • (2S)-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-N',N'-dimethyl-N-[(3S)-2-oxo-1-(phenylmethoxy)azetidin-3-yl]butanediamide
  • (2S)-2-[[(2S)-2-[(3,3-dimethyl-1-oxobutyl)amino]-3,3-dimethyl-1-oxobutyl]amino]-N',N'-dimethyl-N-[(3S)-2-oxo-1-(phenylmethoxy)-3-azetidinyl]butanediamide
  • (2S)-N-[(3S)-1-(benzyloxy)-2-keto-azetidin-3-yl]-2-[[(2S)-2-(3,3-dimethylbutanoylamino)-3,3-dimethyl-butanoyl]amino]-N',N'-dimethyl-succinamide
  • (S)-N1-((S)-1-Benzyloxy-2-oxo-azetidin-3-yl)-2-[(S)-2-(3,3-dimethyl-butanoylamino)-3,3-dimethyl-butanoylamino]-N4,N4-dimethyl-succinamide
  • AIDS-093286
  • AIDS093286

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
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0045 0.5 0.5
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0045 0.5 0.5
Entamoeba histolytica Ser/Thr protein phosphatase, putative 0.0045 0.5 0.5
Plasmodium vivax serine/threonine protein phosphatase 2B catalytic subunit A, putative 0.0045 0.5 0.5
Echinococcus granulosus serine:threonine protein phosphatase 2B 0.0045 0.5 0.5
Echinococcus multilocularis serine:threonine protein phosphatase 2B 0.0045 0.5 0.5
Trypanosoma brucei protein phosphatase 2B, putative 0.0045 0.5 0.5
Leishmania major serine/threonine protein phosphatase, putative 0.0045 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0045 0.5 0.5
Trypanosoma cruzi serine/threonine protein phosphatase, putative 0.0045 0.5 0.5
Trypanosoma cruzi serine/threonine protein phosphatase, putative 0.0045 0.5 0.5
Entamoeba histolytica Ser/Thr protein phosphatase, putative 0.0045 0.5 0.5
Trypanosoma cruzi serine/threonine protein phosphatase 2B catalytic subunit A2, putative 0.0045 0.5 0.5
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0045 0.5 0.5
Toxoplasma gondii protein phosphatase 2B catalytic subunit, calcineurin family phosphatse superfamily protein 0.0045 0.5 0.5
Leishmania major serine/threonine protein phosphatase 2B catalytic subunit A2, putative 0.0045 0.5 0.5
Echinococcus granulosus serine:threonine protein phosphatase 2B 0.0045 0.5 0.5
Plasmodium falciparum serine/threonine protein phosphatase 2B catalytic subunit A 0.0045 0.5 0.5
Schistosoma mansoni protein phosphatase-2b 0.0045 0.5 0.5
Schistosoma mansoni protein phosphatase-2b 0.0045 0.5 0.5
Echinococcus multilocularis serine:threonine protein phosphatase 2B 0.0045 0.5 0.5
Entamoeba histolytica calcineurin catalytic subunit A, putative 0.0045 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 33 uM Micro molar potency of the compound to inhibit human cytomegalovirus (HCMV) protease ChEMBL. 9406601
IC50 (binding) = 33 uM Micro molar potency of the compound to inhibit human cytomegalovirus (HCMV) protease ChEMBL. 9406601
IC50 (binding) > 75 uM Activity against serine protease bovine pancreatic Alpha-Chymotrypsinogen (BPC) ChEMBL. 9406601
IC50 (binding) > 75 uM Activity against serine protease bovine pancreatic Alpha-Chymotrypsinogen (BPC) ChEMBL. 9406601
IC50 (binding) > 300 uM Activity against serine protease porcine pancreatic elastase (PPE) ChEMBL. 9406601
IC50 (binding) > 300 uM Activity against serine protease human liver Cathepsin B (cat-B ) ChEMBL. 9406601
IC50 (binding) > 300 uM Binding affinity for human leukocyte elastase(HLE) serine protease ChEMBL. 9406601
IC50 (binding) > 300 uM Activity against serine protease porcine pancreatic elastase (PPE) ChEMBL. 9406601
IC50 (binding) > 300 uM Activity against serine protease human liver Cathepsin B (cat-B ) ChEMBL. 9406601
IC50 (binding) > 300 uM Binding affinity for human leukocyte elastase(HLE) serine protease ChEMBL. 9406601

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.