Detailed information for compound 159445

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 578.035 | Formula: C29H24ClN3O6S
  • H donors: 2 H acceptors: 5 LogP: 4.4 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: ONC(=O)C1CN(C(=O)c2ccccc2)c2c(CN1S(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)Cl)cccc2
  • InChi: 1S/C29H24ClN3O6S/c30-22-10-12-23(13-11-22)39-24-14-16-25(17-15-24)40(37,38)33-18-21-8-4-5-9-26(21)32(19-27(33)28(34)31-36)29(35)20-6-2-1-3-7-20/h1-17,27,36H,18-19H2,(H,31,34)
  • InChiKey: PAAGUAHWPSXIJP-UHFFFAOYSA-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 domain 17 Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 13 (collagenase 3) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus Blood coagulation inhibitor Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma japonicum ko:K06059 a disintegrin and metalloproteinase domain 17, putative Get druggable targets OG5_132656 All targets in OG5_132656
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin Get druggable targets OG5_132656 All targets in OG5_132656
Schistosoma mansoni ADAM17 peptidase (M12 family) Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus multilocularis adam 17 protease Get druggable targets OG5_132656 All targets in OG5_132656

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Disintegrin family protein ADAM metallopeptidase domain 17 824 aa 724 aa 27.4 %
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
Loa Loa (eye worm) glycogen synthase 0.0318 0.279 0.2514
Echinococcus multilocularis glycogen synthase 0.0777 1 1
Giardia lamblia Glycogen synthase, putative 0.0777 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0777 1 1
Loa Loa (eye worm) matrixin family protein 0.0178 0.0601 0.024
Loa Loa (eye worm) hypothetical protein 0.0777 1 1
Loa Loa (eye worm) hypothetical protein 0.0777 1 1
Echinococcus multilocularis adam 17 protease 0.0223 0.1303 0.1303
Loa Loa (eye worm) hypothetical protein 0.0777 1 1
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0268 0.2009 0.2009
Loa Loa (eye worm) hypothetical protein 0.0777 1 1
Echinococcus granulosus adam 17 protease 0.0245 0.1652 0.1652
Echinococcus granulosus glycogen synthase 0.0777 1 1
Brugia malayi Glycogen synthase 0.0318 0.279 0.2329
Loa Loa (eye worm) hypothetical protein 0.0468 0.5155 0.4969
Loa Loa (eye worm) hypothetical protein 0.0777 1 1
Onchocerca volvulus Glycogen synthase homolog 0.0777 1 1
Brugia malayi Glycogen synthase 0.0318 0.279 0.2329
Loa Loa (eye worm) hypothetical protein 0.0318 0.279 0.2514
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0268 0.2009 0.2009
Schistosoma mansoni glycogen synthase 0.0777 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 nM Concentration required in vitro to inhibit Matrix metalloproteinase-9 ChEMBL. 12270165
IC50 (binding) = 2 nM Concentration of the compound required in vitro to inhibit Matrix metalloproteinase-13 ChEMBL. 12270165
IC50 (binding) = 2 nM Concentration required in vitro to inhibit Matrix metalloproteinase-9 ChEMBL. 12270165
IC50 (binding) = 2 nM Concentration of the compound required in vitro to inhibit Matrix metalloproteinase-13 ChEMBL. 12270165
IC50 (binding) = 59 nM Concentration required in vitro to inhibit Matrix metalloproteinase-1 ChEMBL. 12270165
IC50 (binding) = 59 nM Concentration required in vitro to inhibit Matrix metalloproteinase-1 ChEMBL. 12270165
IC50 (binding) = 528 nM Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE) ChEMBL. 12270165
IC50 (binding) = 528 nM Concentration required in vitro to inhibit TNF-alpha converting enzyme (TACE) ChEMBL. 12270165

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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