Detailed information for compound 77428

Basic information

Technical information
  • TDR Targets ID: 77428
  • Name: 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)o xycarbonylamino]-3-phenylpropanoyl]amino]-3-o xo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol -5-yl)phenoxy]acetic acid
  • MW: 638.708 | Formula: C33H42N4O9
  • H donors: 5 H acceptors: 7 LogP: 5.05 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCNC(=O)[C@H](Cc1ccc(c(c1)c1onc(c1)O)OCC(=O)O)NC(=O)[C@H](Cc1ccccc1)NC(=O)OC(C)(C)C
  • InChi: 1S/C33H42N4O9/c1-5-6-10-15-34-30(41)24(18-22-13-14-26(44-20-29(39)40)23(16-22)27-19-28(38)37-46-27)35-31(42)25(17-21-11-8-7-9-12-21)36-32(43)45-33(2,3)4/h7-9,11-14,16,19,24-25H,5-6,10,15,17-18,20H2,1-4H3,(H,34,41)(H,35,42)(H,36,43)(H,37,38)(H,39,40)/t24-,25-/m0/s1
  • InChiKey: UNRMYBDJKVZROR-DQEYMECFSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-[(2S)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxoisoxazol-5-yl)phenoxy]acetic acid
  • 2-[4-[(2S)-2-[[(2S)-2-[[tert-butoxy(oxo)methyl]amino]-1-oxo-3-phenylpropyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-5-isoxazolyl)phenoxy]acetic acid
  • 2-[4-[(2S)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenyl-propanoyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-1,2-oxazol-5-yl)phenoxy]ethanoic acid
  • 2-[4-[(2S)-3-(amylamino)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-keto-propyl]-2-(3-keto-4-isoxazolin-5-yl)phenoxy]acetic acid
  • 2-[4-[(2S)-2-[[(2S)-2-[(tert-butoxy-oxomethyl)amino]-1-oxo-3-phenylpropyl]amino]-3-oxo-3-(pentylamino)propyl]-2-(3-oxo-5-isoxazolyl)phenoxy]acetic acid
  • 2-[4-[(2S)-3-(amylamino)-2-[[(2S)-2-(tert-butoxycarbonylamino)-3-phenyl-propanoyl]amino]-3-keto-propyl]-2-(3-ketoisoxazol-5-yl)phenoxy]acetic acid

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
Brugia malayi Cache domain containing protein 0.0079 0.1373 1
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0394 0.8965 0.8965
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0172 0.3606 1
Entamoeba histolytica hypothetical protein 0.0022 0 0.5
Echinococcus multilocularis voltage dependent calcium channel subunit 0.0179 0.3782 0.3782
Trichomonas vaginalis regulator of G protein signaling 5, rgs5, putative 0.0022 0 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.0179 0.3782 0.3782
Echinococcus multilocularis expressed protein 0.0437 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0022 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0079 0.1373 1
Trichomonas vaginalis conserved hypothetical protein 0.0022 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0022 0 0.5
Schistosoma mansoni dihydropyridine-sensitive l-type calcium channel 0.0087 0.1549 0.4297
Trichomonas vaginalis conserved hypothetical protein 0.0022 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0022 0 0.5
Entamoeba histolytica hypothetical protein 0.0022 0 0.5
Entamoeba histolytica hypothetical protein 0.0022 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0022 0 0.5
Echinococcus granulosus voltage dependent calcium channel subunit 0.0394 0.8965 0.8965
Schistosoma mansoni serine-rich repeat protein 0.0093 0.1692 0.4692
Schistosoma mansoni hypothetical protein 0.0093 0.1692 0.4692

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Percent inhibition of compound against Tyrosine phosphatase SHP2 at 100 microM; not determined ChEMBL. 11960490
Inhibition (binding) = 0 % Percent inhibition against Protein-tyrosine phosphatase Lar at 100 microM ChEMBL. 11960490
Inhibition (binding) = 0 % Percent inhibition against Protein-tyrosine phosphatase Lar at 100 microM ChEMBL. 11960490
Inhibition (binding) = 1 % Percent inhibition against Protein-tyrosine phosphatase 1B at a 10 uM concentration ChEMBL. 11960490
Inhibition (binding) = 1 % Percent inhibition against Protein-tyrosine phosphatase 1B at a 1 uM concentration ChEMBL. 11960490
Inhibition (binding) = 1 % Percent inhibition against Protein-tyrosine phosphatase 1B at a 10 uM concentration ChEMBL. 11960490
Inhibition (binding) = 1 % Percent inhibition against Protein-tyrosine phosphatase 1B at a 1 uM concentration ChEMBL. 11960490
Inhibition (binding) = 9 % Percent inhibition against Protein-tyrosine phosphatase 1B at a 100 microM concentration ChEMBL. 11960490
Inhibition (binding) = 9 % Percent inhibition against Protein-tyrosine phosphatase 1B at a 100 microM concentration ChEMBL. 11960490
ND (binding) 0 Percent inhibition of compound against Tyrosine phosphatase SHP2 at 100 microM; not determined ChEMBL. 11960490

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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