Detailed information for compound 376313

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 267.687 | Formula: C8H10ClNO5S
  • H donors: 1 H acceptors: 5 LogP: -0.62 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: ClC[C@@]1(C)[C@@H](C(=O)O)N2C([S+2]1([O-])[O-])CC2=O
  • InChi: 1S/C8H10ClNO5S/c1-8(3-9)6(7(12)13)10-4(11)2-5(10)16(8,14)15/h5-6H,2-3H2,1H3,(H,12,13)/q+2/t5?,6-,8-/m0/s1
  • InChiKey: MLYXEHWKEMGOFA-SXSZQIEUSA-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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0046 0.0482 0.1437
Trichomonas vaginalis conserved hypothetical protein 0.0261 0.8803 0.5
Brugia malayi mbt repeat family protein 0.0048 0.0558 0.1664
Echinococcus granulosus SAM and MBT domain containing protein 0.0048 0.0558 0.0092
Echinococcus multilocularis endonuclease exonuclease phosphatase 0.019 0.6025 0.6661
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.0558 0.008
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0046 0.0482 0.1437
Loa Loa (eye worm) hypothetical protein 0.0055 0.0815 0.2432
Trypanosoma brucei DNA repair and recombination helicase protein PIF7 0.0261 0.8803 0.5
Brugia malayi mbt repeat family protein 0.0048 0.0558 0.1664
Schistosoma mansoni sex comb on midleg homolog 0.0048 0.0558 0.008
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.3352 1
Loa Loa (eye worm) mbt repeat family protein 0.0048 0.0558 0.1664
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0261 0.8803 0.5
Brugia malayi C2-HC type zinc finger protein C.e-MyT1 0.0055 0.0815 0.2432
Echinococcus granulosus histone acetyltransferase MYST2 0.0055 0.0815 0.0401
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0261 0.8803 0.5
Echinococcus multilocularis suppression of tumorigenicity 18 protein 0.0055 0.0815 0.0401
Onchocerca volvulus Polycomb protein Sfmbt homolog 0.0048 0.0558 0.5
Echinococcus multilocularis ATP dependent DNA helicase PIF1 0.0261 0.8803 1
Echinococcus multilocularis SAM and MBT domain containing protein 0.0048 0.0558 0.0092
Echinococcus granulosus ATP dependent DNA helicase PIF1 0.0261 0.8803 1
Echinococcus granulosus endonuclease exonuclease phosphatase 0.019 0.6025 0.6661
Onchocerca volvulus 0.0048 0.0558 0.5
Brugia malayi MH2 domain containing protein 0.012 0.3352 1
Schistosoma mansoni myelin transcription factor 1 myt1 0.0055 0.0815 0.035
Schistosoma mansoni scm-relatedprotein containing 4 mbt domains (sfmbt) 0.0048 0.0558 0.008
Echinococcus granulosus suppression of tumorigenicity 18 protein 0.0055 0.0815 0.0401
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.3352 1
Giardia lamblia Rrm3p helicase 0.0261 0.8803 0.5
Leishmania major PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative 0.0261 0.8803 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF7, putative 0.0261 0.8803 0.5
Echinococcus granulosus polycomb protein SCMH1 0.0048 0.0558 0.0092
Loa Loa (eye worm) hypothetical protein 0.0048 0.0558 0.1664
Schistosoma mansoni hypothetical protein 0.0261 0.8803 0.8743
Loa Loa (eye worm) MBCTL1 0.0055 0.0815 0.2432
Entamoeba histolytica hypothetical protein, conserved 0.0261 0.8803 0.5
Echinococcus multilocularis histone acetyltransferase MYST2 0.0055 0.0815 0.0401
Entamoeba histolytica DNA repair and recombination protein, putative 0.0261 0.8803 0.5
Trypanosoma cruzi DNA repair and recombination helicase protein PIF6, putative 0.0261 0.8803 0.5
Trypanosoma brucei DNA repair and recombination helicase protein PIF6 0.0261 0.8803 0.5
Echinococcus multilocularis polycomb protein SCMH1 0.0048 0.0558 0.0092

Activities

Activity type Activity value Assay description Source Reference
MPC (binding) = 3.1 ug ml-1 Minimum protective concentration used to protect the compound against K. pneumoniae A20634 beta-lactamase catalyzed hydrolysis ChEMBL. 3872369
MPC (binding) = 3.1 ug ml-1 Minimum protective concentration used to protect the compound against S. aureus A9606 beta-lactamase catalyzed hydrolysis ChEMBL. 3872369
MPC (binding) = 12.5 ug ml-1 Minimum protective concentration used to protect the compound against B. fragilis A-22,695 beta-lactamase catalyzed hydrolysis ChEMBL. 3872369

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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