Detailed information for compound 156182

Basic information

Technical information
  • TDR Targets ID: 156182
  • Name: ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(2,2 -dimethylpropanoylamino)-4-methylpentanoyl]am ino]-3-phenylpropanoyl]amino]-7-oxohept-2-eno ate
  • MW: 544.683 | Formula: C29H44N4O6
  • H donors: 4 H acceptors: 5 LogP: 3.1 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)/C=C/[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)C(C)(C)C)CC(C)C)Cc1ccccc1)CCC(=O)N
  • InChi: 1S/C29H44N4O6/c1-7-39-25(35)16-14-21(13-15-24(30)34)31-26(36)23(18-20-11-9-8-10-12-20)32-27(37)22(17-19(2)3)33-28(38)29(4,5)6/h8-12,14,16,19,21-23H,7,13,15,17-18H2,1-6H3,(H2,30,34)(H,31,36)(H,32,37)(H,33,38)/b16-14+/t21-,22-,23-/m0/s1
  • InChiKey: JQJBYZLCSYUTRP-KBIRPJCSSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
  • (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-2-[(2,2-dimethyl-1-oxopropyl)amino]-4-methyl-1-oxopentyl]amino]-1-oxo-3-phenylpropyl]amino]-7-oxo-2-heptenoic acid ethyl ester
  • ethyl (E,4S)-7-azanyl-4-[[(2S)-2-[[(2S)-2-(2,2-dimethylpropanoylamino)-4-methyl-pentanoyl]amino]-3-phenyl-propanoyl]amino]-7-oxo-hept-2-enoate
  • (E,4S)-7-amino-7-keto-4-[[(2S)-2-[[(2S)-4-methyl-2-(pivaloylamino)pentanoyl]amino]-3-phenyl-propanoyl]amino]hept-2-enoic acid ethyl ester
  • AIDS-163945
  • AIDS163945
  • 6-Carbamoyl-4-{2-[2-(2,2-dimethyl-propionylamino)-4-methyl-pentanoylamino]-3-phenyl-propionylamino}-hex-2-enoic acid, ethyl ester

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 ubiquitin-conjugating enzyme family protein 0.0037 0.002 0.0026
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0229 0.0487 0.2263
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.0018 0.0085
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0051 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0246 0.053 0.4134
Trichomonas vaginalis beta-mannosidase, putative 0.0051 0.0055 0.0657
Loa Loa (eye worm) transcription factor SMAD2 0.0355 0.0796 0.2428
Loa Loa (eye worm) beta-glucuronidase 0.0051 0.0055 0.0167
Schistosoma mansoni hypothetical protein 0.0512 0.1177 0.5472
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.0063 0.0083 0.0651
Echinococcus multilocularis frizzled 0.0063 0.0083 0.0083
Echinococcus multilocularis GPCR, family 2 0.0078 0.0119 0.0119
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0006 0.0006
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0037 0.002 0.3174
Echinococcus granulosus frizzled 5 0.0063 0.0083 0.0249
Entamoeba histolytica beta-galactosidase, putative 0.0107 0.0191 0.2335
Loa Loa (eye worm) isocitrate dehydrogenase 0.0031 0.0006 0.0017
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0037 0.002 0.3174
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0037 0.002 0.3174
Trypanosoma brucei PAB1-binding protein , putative 0.005 0.0051 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0013 0.0039
Echinococcus multilocularis geminin 0.0512 0.1177 0.1177
Echinococcus multilocularis isocitrate dehydrogenase 0.0031 0.0006 0.0006
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0037 0.002 0.3174
Brugia malayi latrophilin 2 splice variant baaae 0.0168 0.034 0.2652
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.0018 0.0054
Echinococcus granulosus frizzled 4 0.0063 0.0083 0.0249
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0246 0.053 0.1617
Loa Loa (eye worm) RNA binding protein 0.0126 0.0237 0.0722
Schistosoma mansoni frizzled-like receptor 0.0063 0.0083 0.0388
Echinococcus multilocularis frizzled 0.0063 0.0083 0.0083
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0037 0.002 0.002
Schistosoma mansoni hypothetical protein 0.0034 0.0013 0.0059
Loa Loa (eye worm) MH2 domain-containing protein 0.0355 0.0796 0.2428
Brugia malayi Beta-glucuronidase precursor 0.0051 0.0055 0.0428
Trichomonas vaginalis beta-galactosidase, putative 0.0159 0.0316 0.5616
Loa Loa (eye worm) hypothetical protein 0.0555 0.1282 0.3912
Plasmodium vivax ataxin-2 like protein, putative 0.005 0.0051 1
Toxoplasma gondii LsmAD domain-containing protein 0.005 0.0051 1
Loa Loa (eye worm) hypothetical protein 0.034 0.0758 0.2312
Brugia malayi isocitrate dehydrogenase 0.0031 0.0006 0.0045
Brugia malayi TAR-binding protein 0.0126 0.0237 0.1846
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0037 0.002 0.3174
Brugia malayi Isocitrate dehydrogenase 0.0031 0.0006 0.0045
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.0063 0.0083 0.0255
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0229 0.0487 0.1454
Loa Loa (eye worm) TAR-binding protein 0.0126 0.0237 0.0722
Brugia malayi RNA binding protein 0.0126 0.0237 0.1846
Schistosoma mansoni hypothetical protein 0.0078 0.0119 0.0555
Trichomonas vaginalis conserved hypothetical protein 0.0159 0.0316 0.5616
Echinococcus granulosus frizzled 0.0063 0.0083 0.0249
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0031 0.0006 0.5
Onchocerca volvulus 0.0029 0 0.5
Brugia malayi manba-prov protein 0.0051 0.0055 0.0428
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.0063 0.0083 0.0651
Leishmania major hypothetical protein, conserved 0.005 0.0051 1
Brugia malayi Glycosyl hydrolases family 2, sugar binding domain containing protein 0.0056 0.0065 0.0509
Loa Loa (eye worm) hypothetical protein 0.0168 0.034 0.1037
Loa Loa (eye worm) hypothetical protein 0.0034 0.0013 0.0039
Brugia malayi hypothetical protein 0.0032 0.0008 0.0063
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0078 0.0119 0.0357
Plasmodium falciparum ataxin-2 like protein, putative 0.005 0.0051 1
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0031 0.0006 0.0027
Echinococcus multilocularis frizzled 5 0.0063 0.0083 0.0083
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0031 0.0006 0.0006
Brugia malayi RNA recognition motif domain containing protein 0.0126 0.0237 0.1846
Loa Loa (eye worm) hypothetical protein 0.0078 0.0119 0.0364
Schistosoma mansoni hypothetical protein 0.0034 0.0013 0.0059
Brugia malayi MH2 domain containing protein 0.0355 0.0796 0.6208
Schistosoma mansoni tar DNA-binding protein 0.0126 0.0237 0.1101
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0037 0.002 0.0094
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0229 0.0487 0.0487
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0037 0.002 0.0157
Brugia malayi hypothetical protein 0.0036 0.0018 0.0142
Loa Loa (eye worm) latrophilin receptor protein 2 0.0078 0.0119 0.0364
Echinococcus granulosus frizzled 0.0063 0.0083 0.0249
Schistosoma mansoni frizzled-like receptor 0.0034 0.0013 0.0059
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0037 0.002 0.0157
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0051 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0229 0.0487 0.2263
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0037 0.002 0.006
Schistosoma mansoni frizzled 0.0063 0.0083 0.0388
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0037 0.002 0.3174
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0229 0.0487 0.0487
Echinococcus multilocularis tar DNA binding protein 0.0126 0.0237 0.0237
Echinococcus multilocularis frizzled 10 0.0063 0.0083 0.0083
Loa Loa (eye worm) hypothetical protein 0.005 0.0051 0.0156
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0078 0.0119 0.0931
Brugia malayi Hint module family protein 0.034 0.0758 0.5909
Schistosoma mansoni tar DNA-binding protein 0.0126 0.0237 0.1101
Trichomonas vaginalis glycoside hydrolase, putative 0.0253 0.0547 1
Echinococcus granulosus tar DNA binding protein 0.0126 0.0237 0.0707
Schistosoma mansoni hypothetical protein 0.0078 0.0119 0.0555
Echinococcus granulosus smoothened 0.1402 0.3348 1
Entamoeba histolytica hypothetical protein 0.0097 0.0165 0.1984
Mycobacterium ulcerans hydrolase/amidase 0.0291 0.0638 0.5
Schistosoma mansoni hypothetical protein 0.0151 0.0296 0.1378
Giardia lamblia DNA repair protein RAD52 0.0339 0.0757 0.5
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0031 0.0006 0.0006
Schistosoma mansoni hypothetical protein 0.0078 0.0119 0.0555
Schistosoma mansoni hypothetical protein 0.0168 0.034 0.1581
Schistosoma mansoni hypothetical protein 0.0911 0.2151 1
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.0034 0.0013 0.0039
Loa Loa (eye worm) hypothetical protein 0.0034 0.0013 0.0039
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0031 0.0006 0.0017
Schistosoma mansoni hypothetical protein 0.0078 0.0119 0.0555
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.0018 0.0018
Entamoeba histolytica Rad52/22 family double-strand break repair protein, putative 0.0097 0.0165 0.1984
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0078 0.0119 0.0357
Brugia malayi Latrophilin receptor protein 2 0.0078 0.0119 0.0931
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0246 0.053 0.1617
Schistosoma mansoni tar DNA-binding protein 0.0126 0.0237 0.1101
Schistosoma mansoni beta-mannosidase 0.0051 0.0055 0.0255
Schistosoma mansoni hypothetical protein 0.0036 0.0018 0.0085
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0037 0.002 0.3174
Entamoeba histolytica DNA repair and recombination protein RAD52, putative 0.0339 0.0757 1
Loa Loa (eye worm) glycosyl hydrolase family 2 0.0056 0.0065 0.0199
Schistosoma mansoni hypothetical protein 0.0034 0.0013 0.0059
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0126 0.0237 0.0722
Echinococcus granulosus frizzled 0.0063 0.0083 0.0249
Echinococcus granulosus geminin 0.0512 0.1177 0.3515
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0229 0.0487 0.1485
Brugia malayi Frizzled/Smoothened family membrane region containing protein 0.0034 0.0013 0.01
Loa Loa (eye worm) hypothetical protein 0.034 0.0758 0.2312
Loa Loa (eye worm) frizzled/Smoothened family membrane region containing protein 0.0063 0.0083 0.0255
Schistosoma mansoni tar DNA-binding protein 0.0126 0.0237 0.1101
Echinococcus granulosus Desert hedgehog protein 0.1251 0.2979 0.8897
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0229 0.0487 0.3796
Echinococcus granulosus GPCR family 2 0.0078 0.0119 0.0357
Brugia malayi hypothetical protein 0.005 0.0051 0.0399
Echinococcus multilocularis frizzled 4 0.0063 0.0083 0.0083
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0229 0.0487 0.1454
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0078 0.0119 0.0119
Schistosoma mansoni tar DNA-binding protein 0.0126 0.0237 0.1101
Schistosoma mansoni frizzled-like receptor 0.0063 0.0083 0.0388
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0229 0.0487 0.2263
Brugia malayi Calcitonin receptor-like protein seb-1 0.0246 0.053 0.4134
Loa Loa (eye worm) hypothetical protein 0.1373 0.3277 1
Echinococcus multilocularis hedgehog 0.1251 0.2979 0.2979
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0078 0.0119 0.0119
Echinococcus multilocularis smoothened 0.1402 0.3348 0.3348
Brugia malayi hypothetical protein 0.0555 0.1282 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0037 0.002 0.0062
Trypanosoma cruzi PAB1-binding protein , putative 0.005 0.0051 1
Schistosoma mansoni hypothetical protein 0.0512 0.1177 0.5472
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0037 0.002 0.0062
Schistosoma mansoni frizzled-like receptor 0.0034 0.0013 0.0059
Brugia malayi Hint module family protein 0.034 0.0758 0.5909

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 100 uM Cytotoxic activity against HRV-14 in cell culture ChEMBL. 9667971
EC50 (functional) = 1.8 uM Antiviral activity against HRV-14 in cell culture ChEMBL. 9667971
K obs / 1 (binding) = 8200 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) = 8200 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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