Detailed information for compound 327992

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 507.558 | Formula: C26H25N3O6S
  • H donors: 4 H acceptors: 5 LogP: 4.36 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: CC([C@@H](C(=O)O)NS(=O)(=O)c1ccc(cc1)c1ccc(cc1)NC(=O)c1cc2c(o1)ccc(c2)N)C
  • InChi: 1S/C26H25N3O6S/c1-15(2)24(26(31)32)29-36(33,34)21-10-5-17(6-11-21)16-3-8-20(9-4-16)28-25(30)23-14-18-13-19(27)7-12-22(18)35-23/h3-15,24,29H,27H2,1-2H3,(H,28,30)(H,31,32)/t24-/m0/s1
  • InChiKey: YGKJAORTZMXFMG-DEOSSOPVSA-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
Bos taurus Matrix metalloproteinase 13 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
Drosophila melanogaster Matrix metalloproteinase 1 Matrix metalloproteinase 13   471 aa 476 aa 37.8 %
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) Matrix metalloproteinase 13   471 aa 448 aa 34.2 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family Matrix metalloproteinase 13   471 aa 448 aa 34.6 %
Onchocerca volvulus Matrix metalloproteinase 13   471 aa 453 aa 29.8 %
Onchocerca volvulus BCL7-like protein homolog Matrix metalloproteinase 13   471 aa 489 aa 27.8 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei DNA topoisomerase II alpha, putative 0.0593 0.8769 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0217 0.1794 0.1794
Chlamydia trachomatis DNA gyrase subunit B 0.0217 0.1794 0.407
Plasmodium vivax DNA topoisomerase II, putative 0.0659 1 1
Onchocerca volvulus Putative DNA topoisomerase 2, mitochondrial 0.0478 0.6637 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.0593 0.8769 1
Brugia malayi Probable DNA topoisomerase II 0.0659 1 0.5
Mycobacterium tuberculosis DNA gyrase (subunit B) GyrB (DNA topoisomerase (ATP-hydrolysing)) (DNA topoisomerase II) (type II DNA topoisomerase) 0.0217 0.1794 1
Loa Loa (eye worm) TOPoisomerase family member 0.0659 1 1
Plasmodium falciparum DNA topoisomerase 2 0.0659 1 1
Loa Loa (eye worm) hypothetical protein 0.0442 0.5976 0.5816
Wolbachia endosymbiont of Brugia malayi DNA gyrase, topoisomerase II, B subunit, GyrB 0.0217 0.1794 1
Plasmodium vivax DNA gyrase subunit B, putative 0.0217 0.1794 0.1794
Echinococcus multilocularis DNA topoisomerase 2 alpha 0.0659 1 0.5
Trypanosoma cruzi DNA topoisomerase II, putative 0.0593 0.8769 1
Echinococcus granulosus DNA topoisomerase 2 alpha 0.0659 1 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0478 0.6637 0.5
Trypanosoma brucei DNA topoisomerase II beta, putative 0.0593 0.8769 1
Loa Loa (eye worm) hypothetical protein 0.0291 0.3176 0.2904
Treponema pallidum DNA gyrase, subunit B (gyrB) 0.0217 0.1794 1
Loa Loa (eye worm) hypothetical protein 0.0442 0.5976 0.5816
Toxoplasma gondii DNA topoisomerase 2, putative 0.0659 1 1
Leishmania major DNA topoisomerase ii 0.0593 0.8769 1
Giardia lamblia DNA topoisomerase II 0.063 0.946 0.5
Entamoeba histolytica DNA topoisomerase II, putative 0.0659 1 0.5
Onchocerca volvulus DNA topoisomerase 2 homolog 0.0478 0.6637 0.5
Brugia malayi DNA topoisomerase II, alpha isozyme 0.0659 1 0.5
Mycobacterium ulcerans DNA gyrase subunit B 0.0217 0.1794 1
Loa Loa (eye worm) hypothetical protein 0.0291 0.3176 0.2904
Chlamydia trachomatis DNA gyrase subunit B 0.0358 0.4407 1
Trichomonas vaginalis DNA topoisomerase II, putative 0.0659 1 0.5
Plasmodium falciparum DNA gyrase subunit B 0.0217 0.1794 0.1794
Schistosoma mansoni DNA topoisomerase II 0.0659 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.5 nM Inhibitory concentration against MMP-13 of bovine articular cartilage explants ChEMBL. 16005220
IC50 (binding) = 1.5 nM Inhibitory concentration against MMP-13 of bovine articular cartilage explants ChEMBL. 16005220

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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