Detailed information for compound 260459

Basic information

Technical information
  • TDR Targets ID: 260459
  • Name: benzyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-o xopentan-2-yl]amino]-1-oxobutan-2-yl]carbamat e
  • MW: 348.437 | Formula: C19H28N2O4
  • H donors: 2 H acceptors: 3 LogP: 3.4 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C[C@@H](NC(=O)[C@H](C(C)C)NC(=O)OCc1ccccc1)CC(C)C
  • InChi: 1S/C19H28N2O4/c1-13(2)10-16(11-22)20-18(23)17(14(3)4)21-19(24)25-12-15-8-6-5-7-9-15/h5-9,11,13-14,16-17H,10,12H2,1-4H3,(H,20,23)(H,21,24)/t16-,17-/m0/s1
  • InChiKey: ZRGOGUKQKMNHFJ-IRXDYDNUSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • benzyl N-[(1S)-1-[[(1S)-1-formyl-3-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[[[(1S)-1-formyl-3-methylbutyl]amino]-oxomethyl]-2-methylpropyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxo-pentan-2-yl]amino]-1-oxo-butan-2-yl]carbamate
  • N-[(1S)-1-[[(1S)-1-formyl-3-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-3-methyl-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]carbamate
  • phenylmethyl N-[(1S)-1-[[(1S)-1-formyl-3-methyl-butyl]carbamoyl]-2-methyl-propyl]carbamate
  • N-[(1S)-1-[[[(1S)-1-formyl-3-methylbutyl]amino]-oxomethyl]-2-methylpropyl]carbamic acid phenylmethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens calpain 1, (mu/I) large subunit Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis calpain family protein 1, d Get druggable targets OG5_127139 All targets in OG5_127139
Onchocerca volvulus Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus family C2 unassigned peptidase C02 family Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum ko:K08585 calpain, invertebrate, putative Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum Calpain-A, putative Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma japonicum Calpain-1 catalytic subunit, putative Get druggable targets OG5_127139 All targets in OG5_127139
Brugia malayi calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Loa Loa (eye worm) calpain family protein 1 Get druggable targets OG5_127139 All targets in OG5_127139
Echinococcus granulosus calpain A Get druggable targets OG5_127139 All targets in OG5_127139
Schistosoma mansoni family C2 unassigned peptidase (C02 family) Get druggable targets OG5_127139 All targets in OG5_127139
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus calpain A calpain 1, (mu/I) large subunit 714 aa 753 aa 31.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) oxidoreductase 0.0373 1 1
Onchocerca volvulus 0.0373 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0373 1 1
Loa Loa (eye worm) calpain family protein 1 0.0048 0.0225 0.0225
Trichomonas vaginalis aldo-keto reductase, putative 0.0373 1 1
Echinococcus granulosus aldo keto reductase 0.0373 1 1
Loa Loa (eye worm) oxidoreductase 0.0373 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0373 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0373 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0373 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0373 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0373 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0373 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0108 0.202 0.1375
Schistosoma mansoni pol-related 0.0373 1 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0108 0.202 0.202
Trichomonas vaginalis aldo-keto reductase, putative 0.0373 1 1
Schistosoma mansoni aldo-keto reductase 0.0373 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0373 1 1
Echinococcus multilocularis calpain A 0.0069 0.0837 0.0627
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0373 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0373 1 1
Onchocerca volvulus 0.0108 0.202 0.202
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0069 0.0837 0.0097
Trichomonas vaginalis aldo/keto reductase, putative 0.0373 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0373 1 1
Schistosoma mansoni potassium channel beta 0.0108 0.202 0.1375
Onchocerca volvulus 0.0373 1 1
Giardia lamblia Aldose reductase 0.0373 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0373 1 1
Echinococcus multilocularis aldo keto reductase 0.0373 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0373 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0373 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0373 1 1
Onchocerca volvulus 0.0373 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0373 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0373 1 1
Loa Loa (eye worm) oxidoreductase 0.0373 1 1
Toxoplasma gondii aldose reductase, putative 0.0373 1 1
Trypanosoma cruzi aldo/keto reductase, putative 0.0373 1 1
Leishmania major aldo-keto reductase-like protein 0.0373 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0373 1 1
Echinococcus multilocularis aldehyde reductase 0.0265 0.6746 0.6671
Onchocerca volvulus 0.0373 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0373 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0373 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0265 0.6746 0.5922
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0373 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0373 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0373 1 1
Echinococcus multilocularis aldo keto reductase 0.0373 1 1
Trypanosoma cruzi aldo-keto reductase 0.0373 1 1
Loa Loa (eye worm) hypothetical protein 0.0048 0.0225 0.0225
Echinococcus multilocularis voltage gated potassium channel subunit 0.0108 0.202 0.1836
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0373 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0373 1 1
Entamoeba histolytica aldose reductase, putative 0.0373 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0373 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0373 1 1
Loa Loa (eye worm) oxidoreductase 0.0373 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0373 1 1
Echinococcus multilocularis family C2 unassigned peptidase (C02 family) 0.0069 0.0837 0.0627
Echinococcus granulosus aldo keto reductase 0.0373 1 1
Echinococcus granulosus aldehyde reductase 0.0265 0.6746 0.6449
Entamoeba histolytica aldose reductase, putative 0.0373 1 1
Echinococcus multilocularis aldo keto reductase 0.0373 1 1
Entamoeba histolytica aldose reductase, putative 0.0373 1 1
Brugia malayi NADH-dependent xylose reductase 0.0108 0.202 0.1375
Schistosoma mansoni family C2 unassigned peptidase (C02 family) 0.0069 0.0837 0.0097
Plasmodium vivax aldehyde reductase, putative 0.0108 0.202 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0373 1 1
Echinococcus granulosus hypothetical protein 0.0373 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0373 1 1
Loa Loa (eye worm) hypothetical protein 0.0373 1 1
Echinococcus multilocularis aldo keto reductase 0.0373 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0373 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0373 1 1
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0108 0.202 0.1291
Plasmodium falciparum aldo-keto reductase, putative 0.0108 0.202 0.5
Loa Loa (eye worm) oxidoreductase 0.0373 1 1
Onchocerca volvulus 0.0373 1 1
Leishmania major prostaglandin f synthase, putative 0.0373 1 1
Trypanosoma brucei prostaglandin f synthase 0.0373 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0373 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0373 1 1
Onchocerca volvulus 0.0373 1 1
Loa Loa (eye worm) hypothetical protein 0.0058 0.0523 0.0523
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0373 1 1
Echinococcus granulosus aldo keto reductase 0.0373 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0373 1 1
Loa Loa (eye worm) hypothetical protein 0.0066 0.0747 0.0747
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0373 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0108 0.202 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0373 1 1
Schistosoma mansoni aldo-keto reductase 0.0373 1 1
Giardia lamblia Aldose reductase 0.0373 1 0.5
Echinococcus granulosus voltage gated potassium channel subunit 0.0108 0.202 0.1291
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0373 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0373 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0108 0.202 0.5
Loa Loa (eye worm) calpain family protein 1 0.0066 0.0747 0.0747
Trichomonas vaginalis aldo-keto reductase, putative 0.0373 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0373 1 1
Mycobacterium ulcerans oxidoreductase 0.0373 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0373 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 29 nM Inhibitory activity evaluated against recombinant human calpain 1 ChEMBL. No reference
IC50 (binding) = 29 nM Inhibitory activity evaluated against recombinant human calpain 1 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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