Detailed information for compound 1958290

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.411 | Formula: C21H25Cl2N3O5S
  • H donors: 3 H acceptors: 4 LogP: 3.38 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)[C@@H](N1CCCCC1)CNS(=O)(=O)c1ccc(cc1)OCc1cc(Cl)cc(c1)Cl
  • InChi: 1S/C21H25Cl2N3O5S/c22-16-10-15(11-17(23)12-16)14-31-18-4-6-19(7-5-18)32(29,30)24-13-20(21(27)25-28)26-8-2-1-3-9-26/h4-7,10-12,20,24,28H,1-3,8-9,13-14H2,(H,25,27)/t20-/m0/s1
  • InChiKey: GBMZBLYNSWBLCJ-FQEVSTJZSA-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 ADAM metallopeptidase domain 33 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus subfamily M12B unassigned peptidase Get druggable targets OG5_129483 All targets in OG5_129483
Schistosoma japonicum ko:K08616 a disintegrin and metalloproteinase domain 33, putative Get druggable targets OG5_129483 All targets in OG5_129483
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) Get druggable targets OG5_129483 All targets in OG5_129483
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) Get druggable targets OG5_129483 All targets in OG5_129483
Loa Loa (eye worm) reprolysin Get druggable targets OG5_129483 All targets in OG5_129483
Brugia malayi Reprolysin Get druggable targets OG5_129483 All targets in OG5_129483
Echinococcus multilocularis subfamily M12B unassigned peptidase Get druggable targets OG5_129483 All targets in OG5_129483
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
Entamoeba histolytica hypothetical protein 0.0038 0 0.5
Echinococcus granulosus adam 0.007 0.223 0.223
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0117 0.5492 0.5492
Entamoeba histolytica hypothetical protein 0.0038 0 0.5
Echinococcus granulosus subfamily M12B unassigned peptidase 0.0117 0.5492 0.5492
Schistosoma mansoni hypothetical protein 0.0181 1 1
Echinococcus multilocularis geminin 0.0181 1 1
Schistosoma mansoni adam (A disintegrin and metalloprotease 0.007 0.223 0.223
Loa Loa (eye worm) reprolysin 0.0117 0.5492 1
Echinococcus multilocularis subfamily M12B unassigned peptidase 0.0117 0.5492 0.5492
Schistosoma mansoni subfamily M12B unassigned peptidase (M12 family) 0.0117 0.5492 0.5492
Schistosoma mansoni hypothetical protein 0.0181 1 1
Entamoeba histolytica hypothetical protein 0.0038 0 0.5
Echinococcus multilocularis adam 0.007 0.223 0.223
Brugia malayi hypothetical protein 0.007 0.223 0.5671
Entamoeba histolytica hypothetical protein 0.0038 0 0.5
Brugia malayi Reprolysin 0.0094 0.3932 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 469 nM BindingDB_Patents: Enzymatic Assay. The products are solubilized in DMSO at a concentration of 10 mM. A serial 3-fold dilution over 10 points is carried out so as to have a concentration range of from 10 uM to 0.5 nM final concentration. The TACE enzyme is an internal production (carried out according to the publication protein Eng Des Sel 2006, 19,155-161) and is added so as to have a signal equivalent to 6 times the background noise in 2 h at 37C. The reaction is carried out in 50 mM Tris buffered medium containing 4% glycerol, pH 7.4. The fluorescent substrate is MCA-Pro-Leu-Ala-Val-(Dpa)-Arg-Ser-Ser-Arg-NH2 (R&D systems, reference: ES003). The substrate is cleaved by the enzyme between the alanine and the valine, thus releasing a fluorescent peptide (excitation: 320 nm, emission: 420 nm). The substrate is used at 40 uM. The reaction is carried out in a final volume of 10 ul (4 ul inhibitor, 4 ul substrate, 2 ul enzyme) in a low volume 384-well plate (Corning reference: 3676). 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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