Detailed information for compound 57178

Basic information

Technical information
  • TDR Targets ID: 57178
  • Name: diethyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)m ethyl phosphate
  • MW: 349.297 | Formula: C12H16NO7PS
  • H donors: 0 H acceptors: 4 LogP: 0.71 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOP(=O)(OCN1C(=O)c2c(S1(=O)=O)cccc2)OCC
  • InChi: 1S/C12H16NO7PS/c1-3-18-21(15,19-4-2)20-9-13-12(14)10-7-5-6-8-11(10)22(13,16)17/h5-8H,3-4,9H2,1-2H3
  • InChiKey: PEIDQIXMQRLFHH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • phosphoric acid diethyl (1,1,3-trioxo-1,2-benzothiazol-2-yl)methyl ester
  • phosphoric acid diethyl (1,1,3-triketo-1,2-benzothiazol-2-yl)methyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens elastase, neutrophil expressed Starlite/ChEMBL 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
Echinococcus granulosus transmembrane protease serine 3 elastase, neutrophil expressed 267 aa 236 aa 27.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.4636 1 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.4636 1 0.5
Echinococcus granulosus sodium bile acid cotransporter 0.4636 1 0.5
Onchocerca volvulus 0.4636 1 0.5
Schistosoma mansoni sodium-bile acid cotransporter related 0.4636 1 1
Echinococcus granulosus sodium bile acid cotransporter 0.4636 1 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.4636 1 0.5
Echinococcus multilocularis sodium bile acid cotransporter 0.4636 1 0.5
Echinococcus granulosus sodium bile acid cotransporter 0.4636 1 0.5

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 56 % In vivo inhibitory activity of 10 mg/kg compound administered subcutaneously against Human leukocyte elastase induced hemorrhage in hamster ChEMBL. 7739015
K inact (binding) = 1100 M-1 s-1 Inhibitory activity against Human leukocyte elastase as kinetic constant for inhibition (inactivation) ChEMBL. 7739015
K inact (binding) = 1100 M-1 s-1 Inhibitory activity against Human leukocyte elastase was determined in vitro and expressed as kinetic constant for inhibition (inactivation) ChEMBL. 7739015
K inact (binding) = 1100 M-1 s-1 Inhibitory activity against Human leukocyte elastase as kinetic constant for inhibition (inactivation) ChEMBL. 7739015
K inact (binding) = 1100 M-1 s-1 Inhibitory activity against Human leukocyte elastase was determined in vitro and expressed as kinetic constant for inhibition (inactivation) ChEMBL. 7739015
Ki (binding) = 60 nM Inhibitory activity against Human leukocyte elastase was determined ChEMBL. 7739015
Ki (binding) = 60 nM In vitro inhibitory activity against Human leukocyte elastase ChEMBL. 7739015
Ki (binding) = 60 nM Inhibitory activity against Human leukocyte elastase was determined ChEMBL. 7739015
Ki (binding) = 60 nM In vitro inhibitory activity against Human leukocyte elastase ChEMBL. 7739015
Kreact (binding) = 0.000066 s-1 Inhibitory activity against Human leukocyte elastase was determined in vitro and expressed as kinetic constant for inhibition (reactivity) ChEMBL. 7739015
Kreact (binding) = 0.000066 s-1 Inhibitory activity against Human leukocyte elastase was determined in vitro and expressed as kinetic constant for inhibition (reactivity) ChEMBL. 7739015
pKa (ADMET) = 2.5 Acid dissociation constant was determined ChEMBL. 7739015

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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