Detailed information for compound 222754

Basic information

Technical information
  • TDR Targets ID: 222754
  • Name: benzyl N-[(2S)-1-[[(2S)-1-(4-methoxyphenyl)-3 -oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2- yl]carbamate
  • MW: 412.479 | Formula: C23H28N2O5
  • H donors: 2 H acceptors: 3 LogP: 3.64 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C[C@H](Cc1ccc(cc1)OC)NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1
  • InChi: 1S/C23H28N2O5/c1-16(2)21(25-23(28)30-15-18-7-5-4-6-8-18)22(27)24-19(14-26)13-17-9-11-20(29-3)12-10-17/h4-12,14,16,19,21H,13,15H2,1-3H3,(H,24,27)(H,25,28)/t19-,21-/m0/s1
  • InChiKey: VXFRMVRMWOZAFZ-FPOVZHCZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl N-[(1S)-1-[[(1S)-1-formyl-2-(4-methoxyphenyl)ethyl]carbamoyl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[[[(1S)-1-formyl-2-(4-methoxyphenyl)ethyl]amino]-oxomethyl]-2-methylpropyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[[(2S)-1-(4-methoxyphenyl)-3-oxo-propan-2-yl]amino]-3-methyl-1-oxo-butan-2-yl]carbamate
  • N-[(1S)-1-[[(1S)-1-formyl-2-(4-methoxyphenyl)ethyl]carbamoyl]-2-methyl-propyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[[(2S)-1-(4-methoxyphenyl)-3-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
  • phenylmethyl N-[(1S)-1-[[(1S)-1-formyl-2-(4-methoxyphenyl)ethyl]carbamoyl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[[[(1S)-1-formyl-2-(4-methoxyphenyl)ethyl]amino]-oxomethyl]-2-methylpropyl]carbamic acid phenylmethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens calpain, small subunit 1 Starlite/ChEMBL No references

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
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0052 0.0207 0.0207
Trichomonas vaginalis mercuric reductase, putative 0.0045 0 0.5
Brugia malayi hypothetical protein 0.0052 0.0207 0.0207
Trypanosoma cruzi hypothetical protein, conserved 0.0372 1 1
Brugia malayi Trypsin-like protease protein 5 0.0052 0.0207 0.0207
Plasmodium vivax glutathione reductase, putative 0.013 0.2603 0.2603
Brugia malayi Thioredoxin reductase 0.013 0.2603 0.2603
Schistosoma mansoni cercarial elastase (S01 family) 0.0052 0.0207 0.0207
Trypanosoma brucei trypanothione reductase 0.013 0.2603 1
Echinococcus granulosus Mastin 0.0052 0.0207 0.0207
Giardia lamblia NADH oxidase lateral transfer candidate 0.0045 0 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.013 0.2603 0.2603
Mycobacterium ulcerans hypothetical protein 0.0052 0.0207 1
Loa Loa (eye worm) hypothetical protein 0.0372 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0052 0.0207 0.0207
Echinococcus granulosus thioredoxin glutathione reductase 0.013 0.2603 0.2603
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0052 0.0207 0.0207
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0052 0.0207 0.0207
Trichomonas vaginalis glutathione reductase, putative 0.0045 0 0.5
Schistosoma mansoni hypothetical protein 0.0372 1 1
Toxoplasma gondii thioredoxin reductase 0.013 0.2603 0.2603
Leishmania major trypanothione reductase 0.013 0.2603 0.2603
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.013 0.2603 1
Brugia malayi Kringle domain containing protein 0.0372 1 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0052 0.0207 0.0207
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0052 0.0207 0.0207
Schistosoma mansoni cercarial elastase (S01 family) 0.0052 0.0207 0.0207
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0052 0.0207 0.0207
Echinococcus granulosus glycoprotein Antigen 5 0.0052 0.0207 0.0207
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0052 0.0207 0.0207
Loa Loa (eye worm) thioredoxin reductase 0.013 0.2603 0.2447
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0052 0.0207 0.0207
Echinococcus multilocularis transmembrane protease serine 3 0.0052 0.0207 0.0207
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0045 0 0.5
Brugia malayi glutathione reductase 0.013 0.2603 0.2603
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0045 0 0.5
Schistosoma mansoni cercarial elastase (S01 family) 0.0052 0.0207 0.0207
Schistosoma mansoni cercarial elastase (S01 family) 0.0052 0.0207 0.0207
Schistosoma mansoni cercarial elastase (S01 family) 0.0052 0.0207 0.0207
Schistosoma mansoni cercarial elastase (S01 family) 0.0052 0.0207 0.0207
Loa Loa (eye worm) TK/ROR protein kinase 0.0372 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0052 0.0207 0.0207
Leishmania major hypothetical protein, conserved 0.0372 1 1
Plasmodium falciparum thioredoxin reductase 0.013 0.2603 0.2603
Echinococcus multilocularis enteropeptidase 0.0052 0.0207 0.0207
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0045 0 0.5
Brugia malayi Trypsin family protein 0.0052 0.0207 0.0207
Plasmodium falciparum glutathione reductase 0.013 0.2603 0.2603
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0045 0 0.5
Echinococcus granulosus enteropeptidase 0.0052 0.0207 0.0207
Echinococcus multilocularis tissue type plasminogen activator 0.0372 1 1
Schistosoma mansoni hypothetical protein 0.0052 0.0207 0.0207
Plasmodium vivax thioredoxin reductase, putative 0.013 0.2603 0.2603
Schistosoma mansoni hypothetical protein 0.0052 0.0207 0.0207
Brugia malayi Trypsin family protein 0.0052 0.0207 0.0207
Echinococcus multilocularis Mastin 0.0052 0.0207 0.0207
Brugia malayi Trypsin family protein 0.0052 0.0207 0.0207
Echinococcus granulosus tissue type plasminogen activator 0.0372 1 1
Toxoplasma gondii kringle domain-containing protein 0.0372 1 1
Echinococcus multilocularis glycoprotein Antigen 5 0.0052 0.0207 0.0207
Treponema pallidum NADH oxidase 0.0045 0 0.5
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0052 0.0207 0.0207
Schistosoma mansoni cercarial elastase (S01 family) 0.0052 0.0207 0.0207
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0052 0.0207 0.0207
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0372 1 1
Schistosoma mansoni cercarial elastase (S01 family) 0.0052 0.0207 0.0207
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0052 0.0207 0.0207
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0052 0.0207 0.0207
Schistosoma mansoni cercarial elastase (S01 family) 0.0052 0.0207 0.0207
Onchocerca volvulus 0.0372 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.013 0.2603 0.2603
Loa Loa (eye worm) glutathione reductase 0.013 0.2603 0.2447
Plasmodium falciparum cysteine repeat modular protein 1 0.0372 1 1
Echinococcus granulosus transmembrane protease serine 3 0.0052 0.0207 0.0207
Brugia malayi Trypsin family protein 0.0052 0.0207 0.0207
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0052 0.0207 0.0207

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 30 nM Inhibition of Calpain 1 by [3H]-acetyl-casein assay ChEMBL. No reference
IC50 (binding) = 30 nM Inhibition of Calpain 1 by [3H]-acetyl-casein assay ChEMBL. No reference

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

No literature references available for this target.

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