Detailed information for compound 71098

Basic information

Technical information
  • TDR Targets ID: 71098
  • Name: (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S )-2-[(2-naphthalen-1-ylacetyl)amino]-3-[4-(ox aloamino)phenyl]propanoyl]amino]-5-oxopentano ic acid
  • MW: 668.692 | Formula: C36H36N4O9
  • H donors: 6 H acceptors: 8 LogP: 3.56 Rotable bonds: 20
    Rule of 5 violations (Lipinski): 3
  • SMILES: COc1ccc(cc1)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)Cc1cccc2c1cccc2)Cc1ccc(cc1)NC(=O)C(=O)O)CCC(=O)O
  • InChi: 1S/C36H36N4O9/c1-49-27-15-11-23(12-16-27)21-37-33(44)29(17-18-32(42)43)40-34(45)30(19-22-9-13-26(14-10-22)38-35(46)36(47)48)39-31(41)20-25-7-4-6-24-5-2-3-8-28(24)25/h2-16,29-30H,17-21H2,1H3,(H,37,44)(H,38,46)(H,39,41)(H,40,45)(H,42,43)(H,47,48)/t29-,30-/m0/s1
  • InChiKey: UGAAYTDZDQQBFI-KYJUHHDHSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[[2-(1-naphthyl)acetyl]amino]-3-[4-(oxaloamino)phenyl]propanoyl]amino]-5-oxo-pentanoic acid
  • (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[[2-(1-naphthalenyl)-1-oxoethyl]amino]-3-[4-(oxaloamino)phenyl]-1-oxopropyl]amino]-5-oxopentanoic acid
  • (4S)-4-[[(2S)-3-[4-(carboxycarbonylamino)phenyl]-2-(2-naphthalen-1-ylethanoylamino)propanoyl]amino]-5-[(4-methoxyphenyl)methylamino]-5-oxo-pentanoic acid
  • (4S)-5-keto-4-[[(2S)-2-[[2-(1-naphthyl)acetyl]amino]-3-[4-(oxaloamino)phenyl]propanoyl]amino]-5-(p-anisylamino)valeric acid
  • (4S)-5-[(4-methoxyphenyl)methylamino]-4-[[(2S)-2-[[2-(1-naphthyl)-1-oxoethyl]amino]-3-[4-(oxaloamino)phenyl]-1-oxopropyl]amino]-5-oxopentanoic acid
  • (4S)-5-keto-5-[(4-methoxybenzyl)amino]-4-[[(2S)-2-[[2-(1-naphthyl)acetyl]amino]-3-[4-(oxaloamino)phenyl]propanoyl]amino]valeric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens LCK proto-oncogene, Src family tyrosine kinase Starlite/ChEMBL 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
Echinococcus granulosus NCK adaptor protein 0.0009 0.3027 0.3027
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Brugia malayi Nuclear hormone receptor E75 0.0008 0.1768 0.1768
Brugia malayi nuclear hormone receptor 0.0008 0.1768 0.1768
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0016 1 1
Schistosoma mansoni RAR-like nuclear receptor 0.0016 1 1
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0009 0.265 0.265
Loa Loa (eye worm) nuclear hormone receptor 0.0008 0.1768 0.1768
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0008 0.1768 0.1768
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.425 0.425
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.425 0.425
Loa Loa (eye worm) hypothetical protein 0.0008 0.1768 0.1768
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0016 1 1
Schistosoma mansoni coup transcription factor 0.0016 1 1
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0009 0.265 0.265
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0016 1 1
Schistosoma mansoni retinoic acid receptor RXR 0.0016 1 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0016 1 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0009 0.265 0.265
Loa Loa (eye worm) SRC-1 0.001 0.425 0.425
Loa Loa (eye worm) hypothetical protein 0.0008 0.1768 0.1768
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0016 1 1
Echinococcus multilocularis ecdysone induced protein 78C 0.0016 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.425 0.425
Brugia malayi Variant SH3 domain containing protein 0.0009 0.3027 0.3027
Onchocerca volvulus Bile acid receptor homolog 0.0016 1 1
Brugia malayi nuclear hormone receptor family member odr-7 0.0008 0.1768 0.1768
Schistosoma mansoni tyrosine kinase 0.001 0.425 0.425
Echinococcus multilocularis thyroid hormone receptor alpha 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.1768 0.1768
Echinococcus granulosus thyroid hormone receptor alpha 0.0008 0.1768 0.1768
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0016 1 1
Schistosoma mansoni nck2/grb4 0.0009 0.3027 0.3027
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0008 0.1768 0.1768
Schistosoma mansoni tyrosine kinase 0.001 0.425 0.425
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.001 0.425 0.425
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0008 0.1768 0.1768
Brugia malayi nuclear hormone receptor 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.265 0.265
Onchocerca volvulus 0.0008 0.1768 0.1768
Brugia malayi hypothetical protein 0.0009 0.265 0.265
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0009 0.3027 0.3027
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0016 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0008 0.1768 0.1768
Schistosoma mansoni tyrosine kinase 0.001 0.425 0.425
Loa Loa (eye worm) nuclear receptor NHR-67 0.0008 0.1768 0.1768
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0016 1 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Schistosoma mansoni growth factor receptor-bound protein 0.0009 0.3027 0.3027
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0016 1 1
Echinococcus granulosus tyrosine protein kinase Btk29A 0.001 0.425 0.425
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0008 0.1768 0.1768
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.425 0.425
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0008 0.1768 0.1768
Echinococcus granulosus c src tyrosine kinase 0.001 0.425 0.425
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Echinococcus multilocularis NCK adaptor protein 0.0009 0.3027 0.3027
Loa Loa (eye worm) hypothetical protein 0.0009 0.3027 0.3027
Schistosoma mansoni thyroid hormone receptor 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Brugia malayi Sex muscle abnormal protein 5 0.0009 0.3027 0.3027
Brugia malayi hypothetical protein 0.0008 0.1768 0.1768
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0008 0.1768 0.1768
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.1768 0.1768
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.001 0.425 0.425
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.1768 0.1768
Echinococcus granulosus tyrosine protein kinase Src64B 0.001 0.425 0.425
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0009 0.265 0.265
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0016 1 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0016 1 1
Brugia malayi nuclear receptor NHR-88 0.0008 0.1768 0.1768
Echinococcus multilocularis tyrosine protein kinase Fgr 0.001 0.425 0.425
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.001 0.425 0.425
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0008 0.1768 0.1768
Schistosoma mansoni steroid hormone receptor ad4bp 0.0016 1 1
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0008 0.1768 0.1768
Schistosoma mansoni nuclear receptor 0.0008 0.1768 0.1768
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0016 1 1
Brugia malayi Nuclear hormone receptor-like 1 0.0016 1 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0008 0.1768 0.1768
Brugia malayi photoreceptor-specific nuclear receptor 0.0016 1 1
Schistosoma mansoni nuclear hormone receptor 0.0008 0.1768 0.1768
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.425 0.425
Onchocerca volvulus 0.0008 0.1768 0.1768
Schistosoma mansoni nuclear hormone receptor 0.0008 0.1768 0.1768
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0016 1 1
Schistosoma mansoni thyroid hormone receptor 0.0016 1 1
Brugia malayi tailless protein 0.0008 0.1768 0.1768
Loa Loa (eye worm) steroid hormone receptor 0.0016 1 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0016 1 1
Brugia malayi Steroid receptor seven-up type 2 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.265 0.265
Loa Loa (eye worm) hypothetical protein 0.0008 0.1768 0.1768
Schistosoma mansoni nuclear receptor nhr-48 0.0008 0.1768 0.1768
Brugia malayi nuclear receptor NHR-88 0.0016 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0016 1 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0016 1 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.1768 0.1768
Brugia malayi hypothetical protein 0.0008 0.1768 0.1768
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0008 0.1768 0.1768
Brugia malayi nuclear receptor RXR 0.0009 0.265 0.265
Echinococcus multilocularis nuclear receptor nhr 48 0.0008 0.1768 0.1768
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0016 1 1
Brugia malayi nuclear receptor RXR 0.0008 0.1768 0.1768
Loa Loa (eye worm) hypothetical protein 0.0008 0.1768 0.1768
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.001 0.425 0.425
Loa Loa (eye worm) hypothetical protein 0.0009 0.265 0.265
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.001 0.425 0.425
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0016 1 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.1768 0.1768
Echinococcus granulosus FTZ F1 alpha 0.0016 1 1
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0008 0.1768 0.1768
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.001 0.425 0.425
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0008 0.1768 0.1768
Echinococcus granulosus growth factor receptor bound protein 2 0.0009 0.3027 0.3027
Brugia malayi SRC-1 0.001 0.425 0.425
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0016 1 1
Schistosoma mansoni adapter molecule crk 0.0009 0.3027 0.3027
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0016 1 1
Schistosoma mansoni growth factor receptor-bound protein 0.0009 0.3027 0.3027
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.001 0.425 0.425
Loa Loa (eye worm) hypothetical protein 0.0008 0.1768 0.1768
Echinococcus granulosus ecdysone induced protein 78C 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.1768 0.1768
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0016 1 1
Echinococcus multilocularis growth factor receptor bound protein 2 0.0009 0.3027 0.3027
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0016 1 1
Brugia malayi hypothetical protein 0.0009 0.265 0.265
Schistosoma mansoni nuclear hormone receptor 0.0016 1 1
Echinococcus multilocularis FTZ F1 alpha 0.0016 1 1
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0.425 0.425
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0016 1 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.001 0.425 0.425
Brugia malayi conserved hypotetical protein 0.0008 0.1768 0.1768
Onchocerca volvulus 0.0016 1 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0009 0.265 0.265
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0016 1 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.001 0.425 0.425
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.265 0.265
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0009 0.3027 0.3027
Loa Loa (eye worm) hypothetical protein 0.0008 0.1768 0.1768
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0008 0.1768 0.1768
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0009 0.3027 0.3027
Schistosoma mansoni tyrosine kinase 0.001 0.425 0.425
Brugia malayi Nuclear hormone receptor E75 0.0008 0.1768 0.1768
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0016 1 1
Echinococcus granulosus Nuclear hormone receptor HR96 0.0008 0.1768 0.1768
Brugia malayi orphan nuclear receptor NR2E1 0.0008 0.1768 0.1768
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0008 0.1768 0.1768
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0016 1 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0016 1 1
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.425 0.425
Schistosoma mansoni zinc finger protein 0.0008 0.1768 0.1768
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0008 0.1768 0.1768
Echinococcus multilocularis tyrosine protein kinase Src42A 0.001 0.425 0.425
Brugia malayi Variant SH3 domain containing protein 0.0009 0.3027 0.3027
Brugia malayi Nuclear hormone receptor-like 1 0.0009 0.265 0.265
Echinococcus granulosus tyrosine protein kinase Lyn 0.001 0.425 0.425
Brugia malayi ecdysone receptor 0.0008 0.1768 0.1768
Echinococcus granulosus nuclear receptor nhr 48 0.0008 0.1768 0.1768
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0016 1 1
Echinococcus multilocularis c src tyrosine kinase 0.001 0.425 0.425
Brugia malayi steroid hormone receptor 0.0016 1 1
Loa Loa (eye worm) DR-78 0.0008 0.1768 0.1768
Schistosoma mansoni nuclear receptor 0.0008 0.1768 0.1768
Loa Loa (eye worm) hypothetical protein 0.0016 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0016 1 1
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0006 0 0.5
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0016 1 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0016 1 1
Loa Loa (eye worm) hypothetical protein 0.0009 0.265 0.265
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0016 1 1
Echinococcus multilocularis tyrosine protein kinase Abl 0.001 0.425 0.425
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0016 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0016 1 1
Brugia malayi nuclear receptor NHR-67 0.0008 0.1768 0.1768
Brugia malayi Nuclear hormone receptor-like 1 0.0009 0.265 0.265

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 3 uM Dissociation constant for p56 Lck tyrosine kinase SH2 domain binding to C-terminal ITAM2 phosphopeptide ChEMBL. 15214778
Kd (binding) = 3 uM Binding affinity of the compound towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay ChEMBL. 10346928
Kd (binding) = 3 uM Dissociation constant for p56 Lck tyrosine kinase SH2 domain binding to C-terminal ITAM2 phosphopeptide ChEMBL. 15214778
Kd (binding) = 3 uM Binding affinity of the compound towards p56 Lck tyrosine kinase SH2 domain was determined by biological assay ChEMBL. 10346928

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

2 literature references were collected for this gene.

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