Detailed information for compound 1732218

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 388.368 | Formula: C20H20O8
  • H donors: 3 H acceptors: 5 LogP: 3.02 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(ccc1OC)CC(C(=O)O)OC(=O)/C=C/c1ccc(c(c1)O)O
  • InChi: 1S/C20H20O8/c1-26-16-7-4-13(10-17(16)27-2)11-18(20(24)25)28-19(23)8-5-12-3-6-14(21)15(22)9-12/h3-10,18,21-22H,11H2,1-2H3,(H,24,25)/b8-5+
  • InChiKey: UAIYDFKJKTYKQE-VMPITWQZSA-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
Homo sapiens matrix metallopeptidase 1 (interstitial 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
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
Brugia malayi Hemopexin family protein 0.0037 0.0827 0.0973
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1235 0.1012
Brugia malayi Matrixin family protein 0.0064 0.4963 0.5837
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.1235 0.0532
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.1235 0.0532
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1235 0.1012
Loa Loa (eye worm) hypothetical protein 0.0034 0.0248 0.0292
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1235 0.1012
Mycobacterium ulcerans hydrolase 0.0032 0 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.1235 0.1452
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1235 0.1012
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1235 0.1012
Onchocerca volvulus Matrix metalloproteinase homolog 0.0058 0.4136 0.4311
Onchocerca volvulus 0.004 0.1235 0.0532
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0032 0 0.5
Schistosoma mansoni hypothetical protein 0.0086 0.8502 1
Loa Loa (eye worm) hypothetical protein 0.004 0.1235 0.1452
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.1235 0.0532
Loa Loa (eye worm) hypothetical protein 0.004 0.1235 0.1452
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0096 1 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1235 0.1012
Mycobacterium leprae PROBABLE HYDROLASE 0.0032 0 0.5
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.004 0.1235 0.0532
Onchocerca volvulus 0.0086 0.8502 1
Onchocerca volvulus 0.004 0.1235 0.0532
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1235 0.1012
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.004 0.1235 0.1452
Brugia malayi Thrombospondin type 1 domain containing protein 0.0086 0.8502 1
Loa Loa (eye worm) matrixin family protein 0.0058 0.4136 0.4864
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0086 0.8502 1
Loa Loa (eye worm) matrixin family protein 0.0064 0.4963 0.5837
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1235 0.1012
Onchocerca volvulus Matrilysin homolog 0.0058 0.4136 0.4311
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1235 0.1012
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1235 0.1012
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.004 0.1235 0.1012

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 13.7 uM Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay ChEMBL. 23353736
Inhibition (binding) = 43.2 % Inhibition of human recombinant MMP1 catalytic domain using Dnp-Pro-beta-cyclohexyl-Ala-Gly-Cys(Me)-His-Lys-(Nma)-NH2 as substrate at 10 uM preincubated with enzyme for 30 mins prior to substrate addition measured after 20 mins by fluorometric assay ChEMBL. 23353736

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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