Detailed information for compound 1438101

Basic information

Technical information
  • TDR Targets ID: 1438101
  • Name: T5284608
  • MW: 300.331 | Formula: C12H16N2O5S
  • H donors: 1 H acceptors: 4 LogP: -0.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NC1CCS(=O)(=O)C1)COC(=O)c1cccn1C
  • InChi: 1S/C12H16N2O5S/c1-14-5-2-3-10(14)12(16)19-7-11(15)13-9-4-6-20(17,18)8-9/h2-3,5,9H,4,6-8H2,1H3,(H,13,15)
  • InChiKey: FRWCEBIFWHNQOK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS000516967
  • SMR000343163

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ubiquitin specific peptidase 1 Starlite/ChEMBL No references
Homo sapiens survival of motor neuron 2, centromeric Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus granulosus survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
Echinococcus multilocularis survival motor neuron protein 1 Get druggable targets OG5_132873 All targets in OG5_132873
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
Mycobacterium ulcerans peptide deformylase 0.893 1 1
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0058 0.0054 0.1756
Plasmodium vivax peptide deformylase, putative 0.893 1 1
Brugia malayi MH2 domain containing protein 0.0144 0.0151 0.4872
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.893 1 1
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0023 0.0014 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.3407 0.3809 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0014 0.0467
Trypanosoma brucei Peptide deformylase 2 0.3407 0.3809 1
Brugia malayi hypothetical protein 0.0286 0.0309 1
Schistosoma mansoni hypothetical protein 0.0058 0.0054 1
Schistosoma mansoni survival motor neuron protein 0.0058 0.0054 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.3407 0.3809 1
Leishmania major polypeptide deformylase-like protein, putative 0.3407 0.3809 1
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.893 1 0.5
Onchocerca volvulus 0.0058 0.0054 0.5
Schistosoma mansoni ap endonuclease 0.0023 0.0014 0.2662
Trypanosoma brucei Polypeptide deformylase 1 0.3407 0.3809 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.0151 0.4872
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0014 0.5
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.3407 0.3809 1
Schistosoma mansoni ap endonuclease 0.0023 0.0014 0.2662
Echinococcus multilocularis survival motor neuron protein 1 0.0286 0.0309 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0014 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.3407 0.3809 1
Treponema pallidum polypeptide deformylase (def) 0.893 1 1
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.893 1 1
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0014 0.0467
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0014 0.0467
Loa Loa (eye worm) hypothetical protein 0.0286 0.0309 1
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0014 0.0467
Toxoplasma gondii hypothetical protein 0.893 1 1
Echinococcus granulosus survival motor neuron protein 1 0.0286 0.0309 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0014 0.5
Plasmodium falciparum peptide deformylase 0.893 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.0151 0.4872

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0045 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 0.7079 uM PubChem BioAssay. Inhibitors of USP1/UAF1: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.4716 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of RanGTP induced Rango (Ran-regulated importin-beta cargo) - Importin beta complex dissociation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540262] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 70.7946 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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