Detailed information for compound 1967834

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.362 | Formula: C12H12N2O8S2
  • H donors: 6 H acceptors: 8 LogP: 0.32 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 2
  • SMILES: Oc1ccc(cc1O)S(=O)(=O)NNS(=O)(=O)c1ccc(c(c1)O)O
  • InChi: 1S/C12H12N2O8S2/c15-9-3-1-7(5-11(9)17)23(19,20)13-14-24(21,22)8-2-4-10(16)12(18)6-8/h1-6,13-18H
  • InChiKey: QECDTKZIFUQMSQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens serpin peptidase inhibitor, clade E (nexin, plasminogen activator inhibitor type 1), member 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi serpin precursor serpin peptidase inhibitor, clade E (nexin, plasminogen activator inhibitor type 1), member 1 402 aa 383 aa 22.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0008 1 1
Schistosoma mansoni hypothetical protein 0.0008 1 1
Plasmodium vivax hypothetical protein, conserved 0.0008 1 0.5
Entamoeba histolytica serine protease inhibitor, putative 0.0007 0 0.5
Schistosoma mansoni hypothetical protein 0.0008 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0008 1 1
Brugia malayi SWIB/MDM2 domain containing protein 0.0008 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 1 0.5
Chlamydia trachomatis DNA topoisomerase I 0.0008 1 0.5
Echinococcus granulosus SWI:SNF matrix associated 0.0008 1 1
Giardia lamblia Serpin 1 0.0007 0 0.5
Echinococcus multilocularis SWI:SNF matrix associated 0.0008 1 1
Onchocerca volvulus 0.0008 1 1
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0008 1 1
Schistosoma mansoni hypothetical protein 0.0008 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0008 1 0.5
Brugia malayi brahma associated protein 60 kDa 0.0008 1 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0008 1 1
Chlamydia trachomatis SWIB complex protein 0.0008 1 0.5
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0008 1 1
Schistosoma mansoni brg-1 associated factor 0.0008 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0008 1 1
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0008 1 0.5
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0008 1 1
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0008 1 0.5
Loa Loa (eye worm) brahma associated protein 0.0008 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 90 nM BindingDB_Patents: Fluorometric Plate Assay. To determine the efficacy of various synthesized PAI-1 inhibitor compounds, a fluorometric plate assay was carried out to measure the half maximal inhibitory concentration (IC50) of these compounds on recombinant active human PAI-1 in vitro. An IC50 is a measure of the effectiveness of a compound in inhibiting biological or biochemical function. Stated another way, IC50 represents the concentration of a drug that is required for 50% inhibition in vitro. The IC50 of various compounds was measured using a fluorometric plate assay as set out below, and the results are shown in Table 3.Recombinant active human PAI-1 (Molecular Innovations) (final 1 nM) was incubated for 15 min at 23 C. with increasing concentrations of each compound in 100 mM NaCl, 40 mM HEPES, 0.005% Tween-20, 10% DMSO, pH 7.8. Alternately, the assay has been carried out using low concentrations of DMSO (about 0.1% DMSO or less) in the buffer. In various aspects, the invention does not require a solvent, like DMSO. ChEMBL. No reference

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

No literature references available for this target.

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