Detailed information for compound 157482

Basic information

Technical information
  • TDR Targets ID: 157482
  • Name: ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-carbamoylp henyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarb onylamino)pentanoyl]amino]propanoyl]amino]-7- oxohept-2-enoate
  • MW: 637.723 | Formula: C33H43N5O8
  • H donors: 5 H acceptors: 6 LogP: 2.47 Rotable bonds: 23
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)/C=C/[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)Cc1ccc(cc1)C(=O)N)CCC(=O)N
  • InChi: 1S/C33H43N5O8/c1-4-45-29(40)17-15-25(14-16-28(34)39)36-31(42)27(19-22-10-12-24(13-11-22)30(35)41)37-32(43)26(18-21(2)3)38-33(44)46-20-23-8-6-5-7-9-23/h5-13,15,17,21,25-27H,4,14,16,18-20H2,1-3H3,(H2,34,39)(H2,35,41)(H,36,42)(H,37,43)(H,38,44)/b17-15+/t25-,26-,27-/m0/s1
  • InChiKey: GTQKAMANGLYNQD-PRCOIIFLSA-N  


Substructure search Similarity search

Network

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Synonyms

  • ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]-3-(4-carbamoylphenyl)propanoyl]amino]-7-oxo-hept-2-enoate
  • (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-4-methyl-1-oxopentyl]amino]-3-(4-carbamoylphenyl)-1-oxopropyl]amino]-7-oxo-2-heptenoic acid ethyl ester
  • ethyl (E,4S)-4-[[(2S)-3-(4-aminocarbonylphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-azanyl-7-oxo-hept-2-enoate
  • (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(benzyloxycarbonylamino)-4-methyl-pentanoyl]amino]-3-(4-carbamoylphenyl)propanoyl]amino]-7-keto-hept-2-enoic acid ethyl ester
  • (4S)-4-[[(2S)-(2-Benzyloxycarbonylamino-4-methyl-pentanoylamino)]-[(2S)-3-(4-carbamoyl-phenyl)-propionylamino]-6-carbamoyl]-hex-2(E)-enoic acid , ethyl ester
  • AIDS-163906
  • AIDS163906

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
Trypanosoma brucei proteasome beta 6 subunit 0.0177 0.1728 0.1432
Mycobacterium ulcerans proteasome PrcB 0.0766 1 1
Brugia malayi proteasome subunit beta type 2 0.0127 0.1024 0.0703
Entamoeba histolytica proteasome subunit beta type 1, putative 0.0177 0.1728 0.1432
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0766 1 1
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0177 0.1728 0.1432
Schistosoma mansoni proteasome subunit beta 1 (T01 family) 0.0177 0.1728 0.1432
Toxoplasma gondii adhesion regulating molecule region protein, putative 0.0085 0.0433 0.0091
Giardia lamblia Proteasome subunit beta type 1 0.0177 0.1728 0.1432
Toxoplasma gondii proteasome subunit beta type 2, putative 0.0127 0.1024 0.0703
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0127 0.1024 0.0703
Echinococcus granulosus proteasome prosome macropain 0.0766 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0766 1 1
Plasmodium vivax proteasome subunit beta type-2, putative 0.0127 0.1024 0.0703
Toxoplasma gondii proteasome subunit beta type, putative 0.0766 1 1
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0127 0.1024 0.0703
Echinococcus granulosus adhesion regulating molecule 1 0.0085 0.0433 0.0091
Brugia malayi Adhesion regulating molecule conserved region family protein 0.0085 0.0433 0.0091
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0766 1 1
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0766 1 1
Mycobacterium tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0766 1 1
Echinococcus multilocularis adhesion regulating molecule 1 0.0085 0.0433 0.0091
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0127 0.1024 0.0703
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0766 1 1
Toxoplasma gondii proteasome subunit beta type 1, putative 0.0177 0.1728 0.1432
Brugia malayi proteasome subunit beta type 1 0.0177 0.1728 0.1432
Echinococcus multilocularis proteasome (prosome, macropain) 0.0766 1 1
Leishmania major proteasome beta 6 subunit, putative,20S proteasome beta 6 subunit, putative 0.0177 0.1728 0.1432
Plasmodium vivax proteasome subunit beta type-1, putative 0.0177 0.1728 0.1432
Plasmodium falciparum proteasome subunit beta type-1, putative 0.0177 0.1728 0.1432
Plasmodium vivax proteasome subunit beta type-5, putative 0.0766 1 1
Loa Loa (eye worm) proteasome subunit beta type 1 0.0177 0.1728 0.1432
Loa Loa (eye worm) proteasome subunit beta type 2 0.0127 0.1024 0.0703
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0766 1 1
Plasmodium falciparum proteasome subunit beta type-2, putative 0.0127 0.1024 0.0703
Giardia lamblia Proteasome subunit beta type 2 0.0127 0.1024 0.0703
Echinococcus multilocularis proteasome (prosome, macropain) subunit, beta 0.0177 0.1728 0.1432
Leishmania major proteasome beta 2 subunit, putative 0.0127 0.1024 0.0703
Schistosoma mansoni proteasome subunit beta 2 (T01 family) 0.0127 0.1024 0.0703
Trypanosoma cruzi proteasome beta 6 subunit, putative 0.0177 0.1728 0.1432
Schistosoma mansoni adhesion regulating molecule 1 (110 kD cell membrane glycoprotein) 0.0085 0.0433 0.0091
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0766 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0766 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0127 0.1024 0.0703
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0177 0.1728 0.1432
Trypanosoma cruzi proteasome subunit beta type-2, putative 0.0127 0.1024 0.0703
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0127 0.1024 0.0703
Trypanosoma cruzi 20S proteasome subunit 0.0127 0.1024 0.0703
Echinococcus granulosus proteasome prosome macropain subunit beta 0.0177 0.1728 0.1432
Loa Loa (eye worm) hypothetical protein 0.0085 0.0433 0.0091
Entamoeba histolytica probable proteasome subunit beta type 2, putative 0.0127 0.1024 0.0703
Onchocerca volvulus Notchless protein homolog 0.0078 0.0345 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0766 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0766 1 1
Trypanosoma brucei proteasome subunit beta type-2, putative 0.0127 0.1024 0.0703
Plasmodium falciparum proteasome subunit beta type-5 0.0766 1 1
Wolbachia endosymbiont of Brugia malayi ATP-dependent protease peptidase subunit 0.0078 0.0345 0.5

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) = 177 uM Cytotoxic activity against HRV-14 in cell culture ChEMBL. 9667971
EC50 (functional) > 177 uM Antiviral activity against HRV-14 in cell culture ChEMBL. 9667971
K obs / 1 (binding) = 9600 M-1 s-1 Binding affinity of the compound was determined on human Rhinovirus 3C protease (rhinovirus serotype 14) ChEMBL. 9667971
K obs / 1 (binding) = 9600 M-1 s-1 Binding affinity of the compound was determined on human Rhinovirus 3C protease (rhinovirus serotype 14) ChEMBL. 9667971

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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