Detailed information for compound 1777768

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 230.241 | Formula: C8H10N2O4S
  • H donors: 3 H acceptors: 4 LogP: -0.26 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)CNS(=O)(=O)c1ccccc1
  • InChi: 1S/C8H10N2O4S/c11-8(10-12)6-9-15(13,14)7-4-2-1-3-5-7/h1-5,9,12H,6H2,(H,10,11)
  • InChiKey: QTUCHEGSWFEUBW-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 8 (neutrophil collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 7 (matrilysin, uterine) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 13 (collagenase 3) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 12 (macrophage elastase) 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 matrix metallopeptidase 7 M10 family matrix metallopeptidase 7 (matrilysin, uterine) 267 aa 234 aa 41.0 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 12 (macrophage elastase) 470 aa 467 aa 32.1 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 8 (neutrophil collagenase) 467 aa 467 aa 33.4 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 13 (collagenase 3) 471 aa 448 aa 34.1 %
Brugia malayi Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0461 1 1
Loa Loa (eye worm) matrixin family protein 0.0311 0.5205 0.6023
Schistosoma mansoni hypothetical protein 0.0199 0.1591 0.2577
Echinococcus granulosus plexin a4 0.0404 0.8183 0.7367
Onchocerca volvulus 0.0341 0.6175 1
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.0246 0.3099 0.5
Trypanosoma brucei prenyl protein specific carboxyl methyltransferase 0.0246 0.3099 0.5
Plasmodium vivax protein-S-isoprenylcysteine O-methyltransferase, putative 0.0246 0.3099 0.5
Plasmodium falciparum protein-S-isoprenylcysteine O-methyltransferase, putative 0.0246 0.3099 0.5
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0246 0.3099 0.5
Mycobacterium ulcerans hydrolase 0.0171 0.0697 0.5
Brugia malayi protein-S isoprenylcysteine O-methyltransferase, putative 0.0246 0.3099 0.3787
Brugia malayi Matrixin family protein 0.029 0.4509 0.551
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.0246 0.3099 0.5
Leishmania major prenyl protein specific carboxyl methyltransferase, putative 0.0246 0.3099 0.5
Onchocerca volvulus Matrix metalloproteinase homolog 0.0311 0.5205 0.843
Echinococcus multilocularis plexin a4 0.0404 0.8183 0.7367
Schistosoma mansoni plexin 0.0341 0.6175 1
Loa Loa (eye worm) plexin A 0.0404 0.8183 1
Brugia malayi plexin A 0.0404 0.8183 1
Giardia lamblia Isoprenylcysteine carboxyl methyltransferase 0.0246 0.3099 0.5
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0246 0.3099 0.5
Loa Loa (eye worm) protein-S isoprenylcysteine O-methyltransferase 0.0246 0.3099 0.3209
Entamoeba histolytica prenyl cysteine carboxyl methyltransferase, putative 0.0246 0.3099 0.5
Onchocerca volvulus Matrilysin homolog 0.0311 0.5205 0.843
Trypanosoma cruzi prenyl protein specific carboxyl methyltransferase, putative 0.0246 0.3099 0.5
Trichomonas vaginalis protein-S isoprenylcysteine O-methyltransferase, putative 0.0246 0.3099 0.5
Toxoplasma gondii isoprenylcysteine carboxyl methyltransferase (icmt) family protein 0.0246 0.3099 0.5
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0171 0.0697 0.0851
Loa Loa (eye worm) hypothetical protein 0.0341 0.6175 0.7317
Schistosoma mansoni plexin 0.0199 0.1591 0.2577
Mycobacterium leprae PROBABLE HYDROLASE 0.0171 0.0697 0.5
Loa Loa (eye worm) matrixin family protein 0.029 0.4509 0.5092
Schistosoma mansoni protein-s-isoprenylcysteine o-methyltransferase 0.0246 0.3099 0.5018
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0171 0.0697 0.5
Loa Loa (eye worm) hypothetical protein 0.0199 0.1591 0.1195
Brugia malayi Plexin repeat family protein 0.0341 0.6175 0.7546

Activities

Activity type Activity value Assay description Source Reference
Kd (binding) = 0.0611 uM Binding affinity to MMP12 (unknown origin) ChEMBL. No reference
Ki (binding) = 42 nM Inhibition of MMP13 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay ChEMBL. 24900710
Ki (binding) = 62 nM Inhibition of MMP12 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay ChEMBL. 24900710
Ki (binding) = 240 nM Inhibition of MMP8 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay ChEMBL. 24900710
Ki (binding) = 3400 nM Inhibition of MMP1 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay ChEMBL. 24900710
Ki (binding) = 4000 nM Inhibition of MMP7 (unknown origin)-mediated Mca-Pro-Leu-Gly-Leu-Dpa-Ala-Arg-NH2 by fluorimetric assay ChEMBL. 24900710

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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