Detailed information for compound 322601

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 391.438 | Formula: C19H21NO6S
  • H donors: 3 H acceptors: 5 LogP: 1.78 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@@]1(O)COCC[C@H]1S(=O)(=O)c1ccc(cc1)c1cccc(c1)C
  • InChi: 1S/C19H21NO6S/c1-13-3-2-4-15(11-13)14-5-7-16(8-6-14)27(24,25)17-9-10-26-12-19(17,22)18(21)20-23/h2-8,11,17,22-23H,9-10,12H2,1H3,(H,20,21)/t17-,19-/m1/s1
  • InChiKey: ZIMPTCJSUZVWEK-IEBWSBKVSA-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
Homo sapiens ADAM metallopeptidase with thrombospondin type 1 motif, 4 Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 13 (collagenase 3) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126771 All targets in OG5_126771
Schistosoma japonicum ko:K08624 ADAM metallopeptidase with thrombospondin type 1 motif, 9, putative Get druggable targets OG5_126771 All targets in OG5_126771
Schistosoma mansoni ADAMTS5 peptidase (M12 family) Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus granulosus a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Echinococcus multilocularis a disintegrin and metalloproteinase with Get druggable targets OG5_126771 All targets in OG5_126771
Brugia malayi ADAM-TS Spacer 1 family protein Get druggable targets OG5_126771 All targets in OG5_126771

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 13 (collagenase 3) 471 aa 448 aa 34.1 %
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
Onchocerca volvulus 0.0075 0.2557 0.4878
Schistosoma mansoni matrix metallopeptidase-7 (M10 family) 0.0053 0.1155 0.2404
Schistosoma mansoni hypothetical protein 0.0075 0.2557 1
Brugia malayi Matrix metalloprotease, N-terminal domain containing protein 0.0064 0.1886 0.1537
Mycobacterium tuberculosis Probable peptidoglycan hydrolase 0.0064 0.1886 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.1155 0.1953
Loa Loa (eye worm) matrixin family protein 0.0117 0.5242 0.8865
Loa Loa (eye worm) matrixin family protein 0.0127 0.5913 1
Onchocerca volvulus Matrilysin homolog 0.0117 0.5242 1
Mycobacterium ulcerans hydrolase 0.0064 0.1886 0.5
Loa Loa (eye worm) hypothetical protein 0.0053 0.1155 0.1953
Brugia malayi Hemopexin family protein 0.0075 0.2557 0.2947
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0191 1 1
Brugia malayi Matrixin family protein 0.0127 0.5913 1
Onchocerca volvulus Matrilysin homolog 0.0053 0.1155 0.2203
Onchocerca volvulus Matrix metalloproteinase homolog 0.0117 0.5242 1
Mycobacterium leprae PROBABLE HYDROLASE 0.0064 0.1886 0.5
Brugia malayi ADAM-TS Spacer 1 family protein 0.0109 0.4771 0.7599
Loa Loa (eye worm) hypothetical protein 0.0109 0.4771 0.8068
Loa Loa (eye worm) matrix metalloproteinase 0.0053 0.1155 0.1953
Loa Loa (eye worm) hypothetical protein 0.0053 0.1155 0.1953
Loa Loa (eye worm) hypothetical protein 0.0064 0.1886 0.319
Onchocerca volvulus 0.0053 0.1155 0.2203

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.43 nM Inhibitory concentration against matrix metalloproteinase 13 ChEMBL. 15324896
IC50 (binding) = 0.43 nM Inhibitory concentration against matrix metalloproteinase 13 ChEMBL. 15324896
IC50 (binding) < 30 nM Inhibitory concentration against matrix metalloproteinase 1 ChEMBL. 15324896
IC50 (binding) < 30 nM Inhibitory concentration against matrix metalloproteinase 1 ChEMBL. 15324896
IC50 (binding) > 1000 nM Inhibitory concentration against aggrecanase ChEMBL. 15324896
IC50 (binding) > 1000 nM Inhibitory concentration against aggrecanase ChEMBL. 15324896

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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