Detailed information for compound 1573748

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 417.524 | Formula: C17H31N5O5S
  • H donors: 1 H acceptors: 6 LogP: -1.23 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@H](N1C[C@@H](C)[C@@H](OCc2cn(CCCC1=O)nn2)CN(S(=O)(=O)C)C)C
  • InChi: 1S/C17H31N5O5S/c1-13-8-22(14(2)11-23)17(24)6-5-7-21-9-15(18-19-21)12-27-16(13)10-20(3)28(4,25)26/h9,13-14,16,23H,5-8,10-12H2,1-4H3/t13-,14-,16+/m1/s1
  • InChiKey: PUHFBKBPROGAIN-FMKPAKJESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

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
Schistosoma mansoni ubiquitin conjugating enzyme 13 0.0286 0.5429 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0405 1 1
Toxoplasma gondii ubiquitin-conjugating enzyme subfamily protein 0.0286 0.5429 0.5
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0286 0.5429 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0405 1 1
Trypanosoma cruzi ubiquitin-conjugating enzyme E2, putative 0.0286 0.5429 0.5
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0405 1 0.5
Plasmodium falciparum ubiquitin-conjugating enzyme E2 N, putative 0.0286 0.5429 0.5
Plasmodium vivax ubiquitin-conjugating enzyme E2 N, putative 0.0286 0.5429 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0405 1 1
Brugia malayi Ubiquitin conjugating enzyme protein 13 0.0286 0.5429 0.5429
Echinococcus granulosus ubiquitin conjugating enzyme E2 N 0.0286 0.5429 0.5
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0405 1 0.5
Trypanosoma brucei ubiquitin-protein ligase, putative 0.0286 0.5429 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0405 1 1
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0405 1 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0405 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0405 1 1
Brugia malayi ubiquitin conjugating enzyme protein 13 0.0286 0.5429 0.5429
Leishmania major ubiquitin-conjugating enzyme e2, putative 0.0286 0.5429 0.5
Echinococcus multilocularis ubiquitin conjugating enzyme E2 N 0.0286 0.5429 0.5
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0405 1 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0286 0.5429 0.5429
Onchocerca volvulus 0.0405 1 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0405 1 1
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0405 1 1
Loa Loa (eye worm) ubiquitin conjugating enzyme protein 13 0.0286 0.5429 0.5429

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 26.6795 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No literature references available for this target.

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