Detailed information for compound 1854437

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 521.633 | Formula: C21H23N5O5S3
  • H donors: 4 H acceptors: 4 LogP: 2.92 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)S(=O)(=O)N[C@H](C(=O)N[C@H](C(=O)Nc1n[nH]c(=S)s1)C)Cc1ccccc1
  • InChi: 1S/C21H23N5O5S3/c1-13(18(27)23-20-24-25-21(32)33-20)22-19(28)17(12-14-6-4-3-5-7-14)26-34(29,30)16-10-8-15(31-2)9-11-16/h3-11,13,17,26H,12H2,1-2H3,(H,22,28)(H,25,32)(H,23,24,27)/t13-,17-/m0/s1
  • InChiKey: CLSZSRWILIUAGI-GUYCJALGSA-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
Clostridium perfringens (strain 13 / Type A) Microbial collagenase 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
No druggable targets predicted by orthology data
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 0.0042 0 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0042 0 0.0034
Brugia malayi beta-lactamase family protein 0.0042 0 0.0034
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.005 0.0072 1
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Toxoplasma gondii ABC1 family protein 0.0042 0 0.5
Onchocerca volvulus Matrilysin homolog 0.0047 0.0043 1
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0 0.5
Mycobacterium leprae conserved hypothetical protein 0.0042 0 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0 0.5
Loa Loa (eye worm) matrixin family protein 0.0047 0.0043 0.535
Trichomonas vaginalis esterase, putative 0.0042 0 0.5
Echinococcus multilocularis beta LACTamase domain containing family member 0.0042 0 0.0009
Trichomonas vaginalis D-aminoacylase, putative 0.0042 0 0.5
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0 0.5
Plasmodium vivax hypothetical protein, conserved 0.0042 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0267 0.1981 0.1981
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Brugia malayi beta-lactamase family protein 0.0042 0 0.0034
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0 0.0038
Echinococcus granulosus beta LACTamase domain containing family member 0.0042 0 0.0009
Trypanosoma cruzi hypothetical protein, conserved 0.0042 0 0.5
Loa Loa (eye worm) matrixin family protein 0.0051 0.008 1
Brugia malayi beta-lactamase 0.0042 0 0.0034
Brugia malayi Matrixin family protein 0.0051 0.008 1
Wolbachia endosymbiont of Brugia malayi extracellular metallopeptidase 0.0365 0.284 0.5
Leishmania major hypothetical protein, conserved 0.0042 0 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0042 0 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0077 0.0305 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0042 0 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0077 0.0305 1
Mycobacterium leprae Probable lipase LipE 0.0042 0 0.5
Mycobacterium ulcerans short chain dehydrogenase 0.118 1 1
Entamoeba histolytica hypothetical protein 0.0042 0 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0042 0 0.0038
Onchocerca volvulus Matrix metalloproteinase homolog 0.0047 0.0043 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 14 uM Inhibition of Clostridium histolyticum collagenase. ChEMBL. 12217351
Ki (binding) = 18 uM Inhibition of human matrix metalloproteinase-2 ChEMBL. 12217351
Ki (binding) = 20 uM Inhibition of human matrix metalloproteinase-8 ChEMBL. 12217351
Ki (binding) = 21 uM Inhibition of human matrix metalloproteinase-9 ChEMBL. 12217351
Ki (binding) = 28 uM Inhibition of human matrix metalloproteinase-1 ChEMBL. 12217351

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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