Detailed information for compound 154816

Basic information

Technical information
  • TDR Targets ID: 154816
  • Name: benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1, 7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-2-e n-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino ]-4-methyl-1-oxopentan-2-yl]carbamate
  • MW: 635.707 | Formula: C33H41N5O8
  • H donors: 4 H acceptors: 6 LogP: 2.79 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC(C[C@@H](C(=O)N[C@H](C(=O)N[C@H](/C=C/C(=O)N1CCOC1=O)CCC(=O)N)Cc1ccccc1)NC(=O)OCc1ccccc1)C
  • InChi: 1S/C33H41N5O8/c1-22(2)19-26(37-32(43)46-21-24-11-7-4-8-12-24)31(42)36-27(20-23-9-5-3-6-10-23)30(41)35-25(13-15-28(34)39)14-16-29(40)38-17-18-45-33(38)44/h3-12,14,16,22,25-27H,13,15,17-21H2,1-2H3,(H2,34,39)(H,35,41)(H,36,42)(H,37,43)/b16-14+/t25-,26-,27-/m0/s1
  • InChiKey: SLGBMPYBSIHSNC-CFAYQFHGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl N-[(1S)-1-[[(1S)-2-[[(E,1S)-1-(3-amino-3-oxo-propyl)-4-oxo-4-(2-oxooxazolidin-3-yl)but-2-enyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
  • N-[(1S)-1-[[[(1S)-2-[[(E,1S)-1-(3-amino-3-oxopropyl)-4-oxo-4-(2-oxo-3-oxazolidinyl)but-2-enyl]amino]-1-benzyl-2-oxoethyl]amino]-oxomethyl]-3-methylbutyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-azanyl-1,7-dioxo-1-(2-oxo-1,3-oxazolidin-3-yl)hept-2-en-4-yl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate
  • N-[(1S)-1-[[(1S)-2-[[(E,1S)-1-(3-amino-3-keto-propyl)-4-keto-4-(2-ketooxazolidin-3-yl)but-2-enyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]-3-methyl-butyl]carbamic acid benzyl ester
  • AIDS-163810
  • AIDS163810
  • L-Phenylalaninamide, N-[(phenylmethoxy)carbonyl]-L-leucyl-N-[(1S,2E)-1-(3-amino-3-oxopropyl)-4-oxo-4-(2-oxo-3-oxazolidinyl)-2-butenyl]-

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 cruzi isocitrate dehydrogenase, putative 0.0113 0.0303 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0343 0.1204 0.3248
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0081 0.0179 0.5614
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0982 0.3708 0.3695
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0113 0.0303 1
Trichomonas vaginalis replication factor C large subunit, putative 0.0041 0.0021 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0179 1
Echinococcus granulosus GPCR family 2 0.0343 0.1204 0.3248
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0021 0.5
Echinococcus multilocularis peptidase Clp (S14 family) 0.0053 0.007 0.0189
Echinococcus granulosus peptidase Clp S14 family 0.0053 0.007 0.0189
Schistosoma mansoni smad1 5 8 and 0.0176 0.0553 0.1491
Plasmodium falciparum ataxin-2 like protein, putative 0.0079 0.017 0.5268
Toxoplasma gondii LsmAD domain-containing protein 0.0079 0.017 0.5268
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0113 0.0303 1
Echinococcus multilocularis GPCR, family 2 0.0343 0.1204 0.3248
Brugia malayi RNA recognition motif domain containing protein 0.0982 0.3708 0.3695
Loa Loa (eye worm) transcription factor SMAD2 0.2588 1 1
Schistosoma mansoni hypothetical protein 0.0343 0.1204 0.3248
Loa Loa (eye worm) hypothetical protein 0.0081 0.0179 0.0159
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0179 0.5614
Onchocerca volvulus Mothers against decapentaplegic homolog 0.0079 0.0171 0.1127
Trypanosoma brucei PAB1-binding protein , putative 0.0079 0.017 0.5268
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.0179 1
Schistosoma mansoni smad 0.0079 0.0171 0.046
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0021 0.5
Loa Loa (eye worm) hypothetical protein 0.0343 0.1204 0.1186
Schistosoma mansoni hypothetical protein 0.0343 0.1204 0.3248
Toxoplasma gondii isocitrate dehydrogenase 0.0113 0.0303 1
Echinococcus granulosus replication factor c subunit 1 0.0041 0.0021 0.0057
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0176 0.0553 0.1491
Echinococcus granulosus nibrin 0.0041 0.0021 0.0057
Brugia malayi Latrophilin receptor protein 2 0.0343 0.1204 0.1186
Brugia malayi hypothetical protein 0.0079 0.017 0.0149
Schistosoma mansoni DNA ligase IV 0.0041 0.0021 0.0057
Schistosoma mansoni Smad4 0.0079 0.0171 0.046
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0113 0.0303 0.0818
Echinococcus multilocularis mothers against decapentaplegic 5 0.0176 0.0553 0.1491
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0113 0.0303 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0081 0.0179 0.0484
Brugia malayi MH1 domain containing protein 0.0098 0.0244 0.0223
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0113 0.0303 1
Brugia malayi Isocitrate dehydrogenase 0.0113 0.0303 0.0283
Schistosoma mansoni tar DNA-binding protein 0.0982 0.3708 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0113 0.0303 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0176 0.0553 0.0533
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.017 0.5268
Loa Loa (eye worm) MH2 domain-containing protein 0.0079 0.0171 0.015
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0041 0.0021 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0176 0.0553 0.0533
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0041 0.0021 0.5
Echinococcus multilocularis mothers against decapentaplegic 6 0.0079 0.0171 0.046
Schistosoma mansoni hypothetical protein 0.0741 0.2762 0.7449
Loa Loa (eye worm) MH1 domain-containing protein 0.0079 0.0171 0.015
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0343 0.1204 0.3248
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0021 0.5
Echinococcus granulosus mothers against decapentaplegic 5 0.0176 0.0553 0.1491
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0081 0.0179 0.5614
Brugia malayi Probable ClpP-like protease 0.0081 0.0179 0.0159
Loa Loa (eye worm) hypothetical protein 0.0079 0.017 0.0149
Brugia malayi MH2 domain containing protein 0.0176 0.0553 0.0533
Echinococcus granulosus tar DNA binding protein 0.0982 0.3708 1
Schistosoma mansoni smad 0.0176 0.0553 0.1491
Brugia malayi isocitrate dehydrogenase 0.0113 0.0303 0.0283
Echinococcus multilocularis replication factor c subunit 1 0.0041 0.0021 0.0057
Schistosoma mansoni topbp1 0.0041 0.0021 0.0057
Schistosoma mansoni smad1 5 8 and 0.0176 0.0553 0.1491
Echinococcus multilocularis Smad4 0.0176 0.0553 0.1491
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.0041 0.0021 0.5
Loa Loa (eye worm) isocitrate dehydrogenase 0.0113 0.0303 0.0283
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0081 0.0179 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0113 0.0303 0.0818
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0113 0.0303 0.0818
Trypanosoma cruzi PAB1-binding protein , putative 0.0079 0.017 0.5268
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0343 0.1204 0.3248
Loa Loa (eye worm) hypothetical protein 0.0079 0.0171 0.015
Schistosoma mansoni tar DNA-binding protein 0.0982 0.3708 1
Loa Loa (eye worm) Smad1 0.0176 0.0553 0.0533
Echinococcus multilocularis mothers against decapentaplegic 2 0.0079 0.0171 0.046
Brugia malayi RNA binding protein 0.0982 0.3708 0.3695
Schistosoma mansoni smad1 5 8 and 0.0176 0.0553 0.1491
Echinococcus multilocularis tar DNA binding protein 0.0982 0.3708 1
Brugia malayi MH2 domain containing protein 0.0176 0.0553 0.0533
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0081 0.0179 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0113 0.0303 0.0818
Loa Loa (eye worm) latrophilin receptor protein 2 0.0343 0.1204 0.1186
Loa Loa (eye worm) pigment dispersing factor receptor c 0.1083 0.4105 0.4092
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0343 0.1204 0.3248
Schistosoma mansoni chromosome transmission fidelity factor 0.0041 0.0021 0.0057
Loa Loa (eye worm) hypothetical protein 0.1083 0.4105 0.4092
Echinococcus multilocularis smad 0.0176 0.0553 0.1491
Schistosoma mansoni hypothetical protein 0.0343 0.1204 0.3248
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0081 0.0179 1
Echinococcus granulosus mothers against decapentaplegic 6 0.0079 0.0171 0.046
Echinococcus granulosus Smad4 0.0176 0.0553 0.1491
Schistosoma mansoni topbp1 0.0041 0.0021 0.0057
Schistosoma mansoni tar DNA-binding protein 0.0982 0.3708 1
Brugia malayi MH2 domain containing protein 0.0079 0.0171 0.015
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0021 0.5
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0081 0.0179 0.0484
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0113 0.0303 1
Brugia malayi Smad1 0.0176 0.0553 0.0533
Schistosoma mansoni hypothetical protein 0.0343 0.1204 0.3248
Echinococcus granulosus mothers against decapentaplegic 2 0.0079 0.0171 0.046
Echinococcus multilocularis nibrin 0.0041 0.0021 0.0057
Loa Loa (eye worm) MH2 domain-containing protein 0.2588 1 1
Brugia malayi MH1 domain containing protein 0.0176 0.0553 0.0533
Brugia malayi Calcitonin receptor-like protein seb-1 0.1083 0.4105 0.4092
Schistosoma mansoni peptidase Clp (S14 family) 0.0081 0.0179 0.0484
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0343 0.1204 0.1186
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.0041 0.0021 0.5
Loa Loa (eye worm) hypothetical protein 0.0741 0.2762 0.2747
Echinococcus granulosus TGF beta signal transducer SmadC 0.0176 0.0553 0.1491
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.0041 0.0021 0.5
Giardia lamblia Replication factor C, subunit 1 0.0041 0.0021 0.5
Echinococcus multilocularis isocitrate dehydrogenase 0.0113 0.0303 0.0818
Brugia malayi MH1 domain containing protein 0.0098 0.0244 0.0223
Brugia malayi N-terminal motif family protein 0.038 0.1349 0.1331
Trichomonas vaginalis conserved hypothetical protein 0.0041 0.0021 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0179 1
Entamoeba histolytica hypothetical protein 0.0041 0.0021 0.5
Loa Loa (eye worm) hypothetical protein 0.0098 0.0244 0.0223
Brugia malayi latrophilin 2 splice variant baaae 0.0741 0.2762 0.2747
Toxoplasma gondii isocitrate dehydrogenase 0.0113 0.0303 1
Brugia malayi mothers against decapentaplegic homolog 3 0.0079 0.0171 0.015
Loa Loa (eye worm) nuclear factor I 0.0098 0.0244 0.0223
Loa Loa (eye worm) RNA binding protein 0.0982 0.3708 0.3695
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0113 0.0303 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0113 0.0303 0.0818
Schistosoma mansoni tar DNA-binding protein 0.0982 0.3708 1
Loa Loa (eye worm) hypothetical protein 0.038 0.1349 0.1331
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.1083 0.4105 0.4092
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.038 0.1349 1
Loa Loa (eye worm) TAR-binding protein 0.0982 0.3708 0.3695
Brugia malayi TAR-binding protein 0.0982 0.3708 0.3695
Plasmodium vivax ataxin-2 like protein, putative 0.0079 0.017 0.5268
Echinococcus granulosus smad 0.0176 0.0553 0.1491
Brugia malayi hypothetical protein 0.0051 0.0061 0.004
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0113 0.0303 0.0818
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0053 0.007 0.3095
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0176 0.0553 0.1491
Schistosoma mansoni tar DNA-binding protein 0.0982 0.3708 1
Brugia malayi MH1 domain containing protein 0.0176 0.0553 0.0533
Schistosoma mansoni Smad4 0.0176 0.0553 0.1491
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0081 0.0179 0.5614
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0081 0.0179 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0079 0.017 0.5268
Schistosoma mansoni Smad4 0.0079 0.0171 0.046

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 100 uM Concentration of compound that decreased the percentage of formazan production in treated HRV-14 virus infected cells to that produced in uninfected cells ChEMBL. 9667970
CC50 (functional) > 100 uM Concentration of compound that decreased the percentage of formazan production in treated HRV-14 virus infected cells to that produced in uninfected cells ChEMBL. 9667970
EC50 (functional) = 1.6 uM Formazan production in HRV-14 virus infected cells ChEMBL. 9667970
EC50 (functional) = 1.6 uM Formazan production in HRV-14 virus infected cells ChEMBL. 9667970
Inhibition (functional) Yes 0 Inhibitory activity of compound towards partial or complete loss of 3C protease (HRV-14) activity in presence of 5 mM dithiothreitol (DTT); inhibition observed ChEMBL. 9667970
K obs / 1 (binding) = 600000 M-1 s-1 Catalytic rate constant (Kobs/[I]) evaluated against human rhinovirus (HRV) serotype 14 3C Protease (3CP) ChEMBL. 9667970
K obs / 1 (binding) = 600000 M-1 s-1 Catalytic rate constant (Kobs/[I]) evaluated against human rhinovirus (HRV) serotype 14 3C Protease (3CP) ChEMBL. 9667970

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9667970

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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