Detailed information for compound 349592

Basic information

Technical information
  • TDR Targets ID: 349592
  • Name: 4-oxo-4-[4-(3-phenylmethoxyprop-1-ynyl)phenyl ]butanoic acid
  • MW: 322.355 | Formula: C20H18O4
  • H donors: 1 H acceptors: 3 LogP: 2.58 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc(cc1)C#CCOCc1ccccc1)CCC(=O)O
  • InChi: 1S/C20H18O4/c21-19(12-13-20(22)23)18-10-8-16(9-11-18)7-4-14-24-15-17-5-2-1-3-6-17/h1-3,5-6,8-11H,12-15H2,(H,22,23)
  • InChiKey: JIGAPWRVDSTJDZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 4-[4-(3-benzyloxyprop-1-ynyl)phenyl]-4-oxo-butanoic acid
  • 4-[4-(3-benzyloxyprop-1-ynyl)phenyl]-4-oxobutanoic acid
  • 4-[4-(3-benzoxyprop-1-ynyl)phenyl]-4-keto-butyric acid
  • 4-oxo-4-[4-[3-(phenylmethoxy)prop-1-ynyl]phenyl]butanoic acid
  • 4-[4-[3-(benzyloxy)prop-1-ynyl]phenyl]-4-keto-butyric acid

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Loa Loa (eye worm) matrix metalloproteinase 0.0047 0.1951 0.3106
Loa Loa (eye worm) matrixin family protein 0.0105 0.567 0.9028
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2842 0.8808
Onchocerca volvulus Matrilysin homolog 0.0105 0.567 1
Brugia malayi Matrixin family protein 0.0115 0.6281 1
Loa Loa (eye worm) RNA binding protein 0.0061 0.2842 0.4525
Mycobacterium leprae PROBABLE HYDROLASE 0.0058 0.2616 0.5
Echinococcus granulosus tar DNA binding protein 0.0061 0.2842 0.2842
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.005 0.212 0.6571
Schistosoma mansoni hypothetical protein 0.0067 0.3227 1
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2842 0.8808
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0058 0.2616 0.5
Mycobacterium ulcerans hydrolase 0.0058 0.2616 0.5
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0047 0.1951 0.6045
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2842 0.8808
Echinococcus multilocularis tar DNA binding protein 0.0061 0.2842 0.2842
Brugia malayi Matrixin family protein 0.0047 0.1951 0.3022
Brugia malayi Hemopexin family protein 0.0067 0.3227 0.5078
Brugia malayi Matrixin family protein 0.0047 0.1951 0.3022
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2842 0.8808
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0058 0.2616 0.4094
Loa Loa (eye worm) hypothetical protein 0.0058 0.2616 0.4165
Brugia malayi Matrixin family protein 0.0047 0.1951 0.3022
Loa Loa (eye worm) TAR-binding protein 0.0061 0.2842 0.4525
Loa Loa (eye worm) hypothetical protein 0.0047 0.1951 0.3106
Onchocerca volvulus Matrix metalloproteinase homolog 0.0105 0.567 1
Loa Loa (eye worm) hypothetical protein 0.0047 0.1951 0.3106
Brugia malayi RNA binding protein 0.0061 0.2842 0.4458
Loa Loa (eye worm) matrixin family protein 0.0115 0.6281 1
Onchocerca volvulus 0.0067 0.3227 0.3431
Loa Loa (eye worm) hypothetical protein 0.0047 0.1951 0.3106
Brugia malayi RNA recognition motif domain containing protein 0.0061 0.2842 0.4458
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0172 1 1
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0018 0.0076 0.012
Brugia malayi Matrixin family protein 0.0047 0.1951 0.3022
Schistosoma mansoni tar DNA-binding protein 0.0061 0.2842 0.8808
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0061 0.2842 0.4525
Brugia malayi TAR-binding protein 0.0061 0.2842 0.4458

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibitory activity against MMP7 upto 50 uM ChEMBL. 16420030
Activity (binding) Inhibitory activity against MMP14 upto 50uM ChEMBL. 16420030
Activity (binding) Inhibitory activity against MMP9 upto 50uM ChEMBL. 16420030
Activity (binding) Inhibitory activity against MMP15 upto 50uM ChEMBL. 16420030
Activity (binding) Inhibitory activity against MMP16 upto 50uM ChEMBL. 16420030
Activity (binding) Inhibitory activity against MMP1 upto 50uM ChEMBL. 16420030
Activity (binding) Inhibitory activity against MMP26 upto 50uM ChEMBL. 16420030
Activity (binding) 0 Inhibitory activity against MMP1 upto 50uM ChEMBL. 16420030
Activity (binding) 0 Inhibitory activity against MMP9 upto 50uM ChEMBL. 16420030
Activity (binding) 0 Inhibitory activity against MMP15 upto 50uM ChEMBL. 16420030
Activity (binding) 0 Inhibitory activity against MMP16 upto 50uM ChEMBL. 16420030
Activity (binding) 0 Inhibitory activity against MMP26 upto 50uM ChEMBL. 16420030
Activity (binding) 0 Inhibitory activity against MMP7 upto 50 uM ChEMBL. 16420030
Activity (binding) 0 Inhibitory activity against MMP14 upto 50uM ChEMBL. 16420030
IC50 (binding) = 23.1 uM Inhibitory activity against MMP2 ChEMBL. 16420030
IC50 (binding) = 23.1 uM Inhibitory activity against MMP2 ChEMBL. 16420030
IC50 (binding) = 25.74 uM Inhibitory activity against MMP12 ChEMBL. 16420030
IC50 (binding) = 25.74 uM Inhibitory activity against MMP12 ChEMBL. 16420030

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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