Detailed information for compound 328649

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 647.718 | Formula: C32H29N3O8S2
  • H donors: 4 H acceptors: 7 LogP: 5.57 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1oc2c(c1)cc(cc2)NS(=O)(=O)c1ccccc1)Nc1ccc(cc1)c1ccc(cc1)S(=O)(=O)N[C@H](C(=O)O)C(C)C
  • InChi: 1S/C32H29N3O8S2/c1-20(2)30(32(37)38)35-45(41,42)27-15-10-22(11-16-27)21-8-12-24(13-9-21)33-31(36)29-19-23-18-25(14-17-28(23)43-29)34-44(39,40)26-6-4-3-5-7-26/h3-20,30,34-35H,1-2H3,(H,33,36)(H,37,38)/t30-/m0/s1
  • InChiKey: GGJDCLDUCIBTBH-PMERELPUSA-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
Bos taurus Matrix metalloproteinase 13 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
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 granulosus matrix metallopeptidase 7 M10 family Matrix metalloproteinase 13   471 aa 448 aa 34.6 %
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) Matrix metalloproteinase 13   471 aa 448 aa 34.2 %
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
Echinococcus granulosus aldo keto reductase 0.042 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.042 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0122 0.0524 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.042 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.042 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.042 1 1
Onchocerca volvulus 0.042 1 1
Onchocerca volvulus 0.042 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.042 1 1
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0122 0.0524 0.0524
Loa Loa (eye worm) hypothetical protein 0.042 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.042 1 1
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0172 0.2135 0.17
Trypanosoma brucei aldo-keto reductase, putative 0.042 1 1
Plasmodium vivax aldehyde reductase, putative 0.0122 0.0524 0.5
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.042 1 1
Onchocerca volvulus 0.0122 0.0524 0.0524
Trypanosoma cruzi aldo/keto reductase, putative 0.042 1 1
Onchocerca volvulus 0.042 1 1
Onchocerca volvulus 0.042 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.042 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.042 1 1
Trypanosoma brucei prostaglandin f synthase 0.042 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.042 1 1
Echinococcus multilocularis aldo keto reductase 0.042 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.042 1 1
Echinococcus granulosus aldo keto reductase 0.042 1 1
Entamoeba histolytica aldose reductase, putative 0.042 1 1
Schistosoma mansoni aldo-keto reductase 0.042 1 1
Entamoeba histolytica aldose reductase, putative 0.042 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.042 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.042 1 1
Brugia malayi NADH-dependent xylose reductase 0.0122 0.0524 0.023
Trichomonas vaginalis aldo-keto reductase, putative 0.042 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.042 1 1
Leishmania major aldo-keto reductase-like protein 0.042 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.042 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.042 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.042 1 1
Echinococcus granulosus hypothetical protein 0.042 1 1
Onchocerca volvulus 0.042 1 1
Loa Loa (eye worm) matrixin family protein 0.0115 0.0301 0.0301
Echinococcus granulosus aldo keto reductase family 1 member B4 0.042 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0122 0.0524 0.5
Echinococcus granulosus aldo keto reductase family 1 member B4 0.042 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.042 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.042 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0122 0.0524 0.023
Loa Loa (eye worm) oxidoreductase 0.042 1 1
Echinococcus multilocularis aldo keto reductase 0.042 1 1
Onchocerca volvulus 0.042 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.042 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.042 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.042 1 1
Leishmania major prostaglandin f synthase, putative 0.042 1 1
Trypanosoma cruzi aldo-keto reductase 0.042 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.042 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.042 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.042 1 1
Loa Loa (eye worm) oxidoreductase 0.042 1 1
Schistosoma mansoni aldo-keto reductase 0.042 1 1
Echinococcus granulosus aldo keto reductase 0.042 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.042 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.042 1 1
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0122 0.0524 0.5
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.042 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.042 1 1
Echinococcus multilocularis aldehyde reductase 0.0298 0.6136 0.5922
Loa Loa (eye worm) oxidoreductase 0.042 1 1
Mycobacterium leprae Conserved hypothetical protein 0.0298 0.6136 0.5922
Echinococcus multilocularis aldo keto reductase 0.042 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.042 1 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0172 0.2135 0.17
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.042 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.042 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.042 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.042 1 1
Entamoeba histolytica aldose reductase, putative 0.042 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.042 1 1
Schistosoma mansoni pol-related 0.042 1 1
Echinococcus multilocularis aldo keto reductase 0.042 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.042 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.042 1 1
Loa Loa (eye worm) oxidoreductase 0.042 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.042 1 1
Trichomonas vaginalis aldo/keto reductase, putative 0.042 1 1
Loa Loa (eye worm) oxidoreductase 0.042 1 1
Echinococcus granulosus aldehyde reductase 0.0298 0.6136 0.5922
Mycobacterium ulcerans oxidoreductase 0.042 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.042 1 1
Toxoplasma gondii aldose reductase, putative 0.042 1 1
Giardia lamblia Aldose reductase 0.042 1 0.5
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.042 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.042 1 1
Giardia lamblia Aldose reductase 0.042 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.4 nM Inhibitory concentration against MMP-13 of bovine articular cartilage explants ChEMBL. 16005220
IC50 (binding) = 3.4 nM Inhibitory concentration against MMP-13 of bovine articular cartilage explants ChEMBL. 16005220
IC50 (binding) = 19 nM Inhibitory concentration against MMP-2 ChEMBL. 16005220
IC50 (binding) = 19 nM Inhibitory concentration against MMP-2 ChEMBL. 16005220
Selectivity (binding) = 5.6 Selectivity ratio for IC50 of MMP-2 to that of MMP-13 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

Bibliographic References

1 literature reference was collected for this gene.

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