Detailed information for compound 1793475

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 393.477 | Formula: C18H19NO5S2
  • H donors: 1 H acceptors: 3 LogP: 3.13 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCNC(=O)Oc1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)CC1CS1
  • InChi: 1S/C18H19NO5S2/c1-2-19-18(20)24-15-5-3-13(4-6-15)23-14-7-9-17(10-8-14)26(21,22)12-16-11-25-16/h3-10,16H,2,11-12H2,1H3,(H,19,20)
  • InChiKey: KXYWMKRIKCLADT-UHFFFAOYSA-N  

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 matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 8 (neutrophil collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 14 (membrane-inserted) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129064 All targets in OG5_129064
Onchocerca volvulus Matrilysin homolog Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum ko:K07996 matrix metalloproteinase-16 (membrane-inserted), putative Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma japonicum IPR002477,Peptidoglycan-binding domain 1;IPR009070,Peptidoglycan binding-like,domain-containing Get druggable targets OG5_129064 All targets in OG5_129064
Echinococcus granulosus matrix metallopeptidase 7 M10 family Get druggable targets OG5_129064 All targets in OG5_129064
Loa Loa (eye worm) matrixin family protein Get druggable targets OG5_129064 All targets in OG5_129064
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) Get druggable targets OG5_129064 All targets in OG5_129064
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) Get druggable targets OG5_129064 All targets in OG5_129064
Brugia malayi Matrixin family protein Get druggable targets OG5_129064 All targets in OG5_129064

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 8 (neutrophil collagenase) 467 aa 467 aa 33.4 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Loa Loa (eye worm) SET domain-containing protein 0.0722 1 1
Echinococcus granulosus histone lysine N methyltransferase Ez 0.0722 1 1
Loa Loa (eye worm) matrixin family protein 0.0303 0.2326 0.2326
Loa Loa (eye worm) matrixin family protein 0.0198 0.0404 0.0404
Schistosoma mansoni enhancer of zeste ezh 0.0722 1 1
Echinococcus multilocularis histone lysine N methyltransferase E(z) 0.0722 1 1
Onchocerca volvulus Matrilysin homolog 0.0285 0.1998 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (binding) Inhibition of human recombinant MMP-7 at 50 uM by fluorescence spectrophotometric analysis relative to control ChEMBL. 24028490
Inhibition (binding) Inhibition of human recombinant MMP-1 catalytic domain at 50 uM by fluorescence spectrophotometric analysis relative to control ChEMBL. 24028490
Inhibition (binding) = 37 % Inhibition of human recombinant MMP-3 catalytic domain at 50 uM by fluorescence spectrophotometric analysis relative to control ChEMBL. 24028490
Ki (binding) = 0.55 uM Inhibition of human recombinant MMP-2 using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis ChEMBL. 24028490
Ki (binding) = 12 uM Inhibition of human recombinant MMP-9 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis ChEMBL. 24028490
Ki (binding) = 15 uM Inhibition of human recombinant MMP-8 catalytic domain using McaKPLGL9(Dpa)AR-NH2 as substrate by fluorescence spectrophotometric analysis ChEMBL. 24028490
Ki (binding) = 17 uM Inhibition of human recombinant MMP-14 catalytic domain using MOCAcPLGLA2pr(Dnp)AR-NH2 as substrate by fluorescence spectrophotometric analysis ChEMBL. 24028490
T1/2 (ADMET) = 462 min Elimination half life in C57Bl/6J mouse plasma assessed as 4-(4-(thiiran-2-ylmethylsulfonyl)phenoxy)phenol at 25 mg/kg, sc ChEMBL. 24028490

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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