Detailed information for compound 349701

Basic information

Technical information
  • TDR Targets ID: 349701
  • Name: 3-[4-(3-phenylmethoxyprop-1-ynyl)benzoyl]pent anoic acid
  • MW: 350.408 | Formula: C22H22O4
  • H donors: 1 H acceptors: 3 LogP: 3.5 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(C(=O)c1ccc(cc1)C#CCOCc1ccccc1)CC(=O)O
  • InChi: 1S/C22H22O4/c1-2-19(15-21(23)24)22(25)20-12-10-17(11-13-20)9-6-14-26-16-18-7-4-3-5-8-18/h3-5,7-8,10-13,19H,2,14-16H2,1H3,(H,23,24)
  • InChiKey: IIMXFTNJRIHVRA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[4-(3-benzyloxyprop-1-ynyl)benzoyl]pentanoic acid
  • 3-[[4-(3-benzyloxyprop-1-ynyl)phenyl]-oxomethyl]pentanoic acid
  • 3-[4-(3-phenylmethoxyprop-1-ynyl)phenyl]carbonylpentanoic acid
  • 3-[4-(3-benzoxyprop-1-ynyl)benzoyl]valeric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 12 (macrophage elastase) 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
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 12 (macrophage elastase) 470 aa 467 aa 32.1 %
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibitory activity against MMP14 upto 50uM ChEMBL. 16420030
Activity (binding) Inhibitory activity against MMP7 upto 50 uM 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) = 5.74 uM Inhibitory activity against MMP2 ChEMBL. 16420030
IC50 (binding) = 5.74 uM Inhibitory activity against MMP2 ChEMBL. 16420030
IC50 (binding) = 7.56 uM Inhibitory activity against MMP12 ChEMBL. 16420030
IC50 (binding) = 7.56 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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