Detailed information for compound 330670

Basic information

Technical information
  • TDR Targets ID: 330670
  • Name: [(2R,3S)-4-[(2S)-2-carbamoyl-2,5-dihydropyrro l-1-yl]-4-oxo-3-(4-phenylbutanoylamino)butan- 2-yl] dihydrogen phosphate
  • MW: 439.399 | Formula: C19H26N3O7P
  • H donors: 4 H acceptors: 6 LogP: -0.62 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N[C@H](C(=O)N1CC=C[C@H]1C(=O)N)[C@H](OP(=O)(O)O)C)CCCc1ccccc1
  • InChi: 1S/C19H26N3O7P/c1-13(29-30(26,27)28)17(19(25)22-12-6-10-15(22)18(20)24)21-16(23)11-5-9-14-7-3-2-4-8-14/h2-4,6-8,10,13,15,17H,5,9,11-12H2,1H3,(H2,20,24)(H,21,23)(H2,26,27,28)/t13-,15+,17+/m1/s1
  • InChiKey: RNEHSZHXDXAAEX-KMFMINBZSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [(1R,2S)-3-[(2S)-2-carbamoyl-2,5-dihydropyrrol-1-yl]-1-methyl-3-oxo-2-(4-phenylbutanoylamino)propyl] dihydrogen phosphate
  • [(1R,2S)-3-[(2S)-2-carbamoyl-2,5-dihydropyrrol-1-yl]-1-methyl-3-oxo-2-[(1-oxo-4-phenylbutyl)amino]propyl] dihydrogen phosphate
  • [(2R,3S)-4-[(2S)-2-aminocarbonyl-2,5-dihydropyrrol-1-yl]-4-oxo-3-(4-phenylbutanoylamino)butan-2-yl] dihydrogen phosphate
  • [(1R,2S)-3-[(2S)-2-carbamoyl-3-pyrrolin-1-yl]-3-keto-1-methyl-2-(4-phenylbutanoylamino)propyl] dihydrogen phosphate

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
Plasmodium falciparum protease, putative 0.0044 0 0.5
Trypanosoma cruzi peptidase with unknown catalytic mechanism (family U48) 0.0212 1 0.5
Mycobacterium ulcerans hypothetical protein 0.0044 0 0.5
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0212 1 1
Entamoeba histolytica CAAX prenyl protease family 0.0212 1 1
Trichomonas vaginalis Clan U, family U48, CaaX prenyl peptidase 2-like 0.0212 1 0.5
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0044 0 0.5
Brugia malayi Trypsin family protein 0.0109 0.3879 0.3327
Treponema pallidum hypothetical protein 0.0044 0 0.5
Toxoplasma gondii hypothetical protein 0.0044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.3879 0.3327
Leishmania major CAAX prenyl protease 2, putative,peptidase with unknown catalytic mechanism (family U48) 0.0212 1 0.5
Onchocerca volvulus 0.0109 0.3879 1
Trypanosoma cruzi CAAX prenyl protease 2, putative 0.0212 1 0.5
Trypanosoma brucei CAAX amino terminal protease, putative 0.0212 1 0.5
Mycobacterium tuberculosis Probable integral membrane protein 0.0044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.3879 0.3327
Toxoplasma gondii hypothetical protein 0.0044 0 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0044 0 0.5
Plasmodium vivax protease, putative 0.0044 0 0.5
Giardia lamblia Hypothetical protein 0.0212 1 0.5
Chlamydia trachomatis hypothetical protein 0.0044 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0212 1 1
Schistosoma mansoni family U48 unassigned peptidase (U48 family) 0.0212 1 1
Mycobacterium tuberculosis Probable conserved integral membrane protein 0.0044 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0044 0 0.5
Mycobacterium ulcerans integral membrane protein 0.0044 0 0.5
Toxoplasma gondii CAAX amino terminal protease family protein 0.0044 0 0.5
Echinococcus multilocularis CAAX prenyl protease 2 0.0212 1 0.5
Echinococcus granulosus CAAX prenyl protease 2 0.0212 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 28 uM Dissociation constant for human peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 ChEMBL. 16033261
Kd (binding) = 28 uM Dissociation constant for human peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 ChEMBL. 16033261

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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