Detailed information for compound 319964

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 490.354 | Formula: C20H21Cl2NO7S
  • H donors: 2 H acceptors: 4 LogP: 2.5 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@@]1(OC)COCC[C@H]1S(=O)(=O)c1ccc(cc1)OCc1ccc(cc1Cl)Cl
  • InChi: 1S/C20H21Cl2NO7S/c1-28-20(19(24)23-25)12-29-9-8-18(20)31(26,27)16-6-4-15(5-7-16)30-11-13-2-3-14(21)10-17(13)22/h2-7,10,18,25H,8-9,11-12H2,1H3,(H,23,24)/t18-,20-/m1/s1
  • InChiKey: QDUBONLFDSIPOU-UYAOXDASSA-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 13 (collagenase 3) Starlite/ChEMBL References
Homo sapiens ADAM metallopeptidase with thrombospondin type 1 motif, 4 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 mansoni ADAMTS5 peptidase (M12 family) 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
Echinococcus granulosus a disintegrin and metalloproteinase with 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus purine nucleoside phosphorylase 0.194 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0402 0.1931 0.5
Toxoplasma gondii phosphorylase family protein 0.0402 0.1931 0.5
Treponema pallidum uridine phosphorylase (udp) 0.0402 0.1931 0.5
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0402 0.1931 0.5
Onchocerca volvulus Matrilysin homolog 0.0058 0.013 0.0125
Onchocerca volvulus 0.0037 0.002 0.0015
Loa Loa (eye worm) matrixin family protein 0.0058 0.013 0.0159
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0402 0.1931 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0096 0.0326 0.0264
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0402 0.1931 0.188
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0402 0.1931 0.5
Brugia malayi ADAM-TS Spacer 1 family protein 0.0109 0.0398 0.0398
Echinococcus granulosus purine nucleoside phosphorylase 0.194 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.194 1 1
Entamoeba histolytica hypothetical protein 0.0402 0.1931 0.5
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0402 0.1931 0.5
Echinococcus granulosus uridine phosphorylase 1 0.0402 0.1931 0.188
Leishmania major methylthioadenosine phosphorylase, putative 0.0402 0.1931 0.5
Plasmodium falciparum purine nucleoside phosphorylase 0.0402 0.1931 0.5
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.194 1 1
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.194 1 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0402 0.1931 0.1915
Schistosoma mansoni uridine phosphorylase 0.0402 0.1931 0.1915
Trypanosoma brucei uridine phosphorylase 0.0402 0.1931 0.5
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0402 0.1931 0.2442
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0402 0.1931 0.5
Schistosoma mansoni purine nucleoside phosphorylase 0.194 1 1
Echinococcus granulosus methylthioadenosine phosphorylase 0.0402 0.1931 0.188
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0402 0.1931 0.5
Loa Loa (eye worm) hypothetical protein 0.0109 0.0398 0.0497
Echinococcus multilocularis purine nucleoside phosphorylase 0.194 1 1
Mycobacterium ulcerans purine nucleoside phosphorylase 0.194 1 1
Loa Loa (eye worm) uridine phosphorylase 0.0402 0.1931 0.2442
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.1539 0.7893 0.7879
Echinococcus multilocularis purine nucleoside phosphorylase 0.1539 0.7893 0.7879
Schistosoma mansoni methylthioadenosine phosphorylase 0.0402 0.1931 0.1915
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.194 1 1
Brugia malayi Hemopexin family protein 0.0037 0.002 0.002
Echinococcus granulosus purine nucleoside phosphorylase 0.194 1 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0402 0.1931 0.5
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.194 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.194 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.194 1 1
Brugia malayi MTAP 0.0402 0.1931 0.1931
Toxoplasma gondii phosphorylase family protein 0.0402 0.1931 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.194 1 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0058 0.013 0.0125
Schistosoma mansoni methylthioadenosine phosphorylase 0.0402 0.1931 0.1915
Toxoplasma gondii Purine nucleoside phosphorylase 0.0402 0.1931 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.194 1 1
Leishmania major nucleoside phosphorylase-like protein 0.0402 0.1931 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.194 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.194 1 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0402 0.1931 0.5
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0402 0.1931 0.5
Brugia malayi Matrixin family protein 0.0064 0.0158 0.0158
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0402 0.1931 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0096 0.0326 0.0264
Schistosoma mansoni ADAMTS5 peptidase (M12 family) 0.0046 0.0064 0.0044
Loa Loa (eye worm) matrixin family protein 0.0064 0.0158 0.0194
Schistosoma mansoni purine nucleoside phosphorylase 0.194 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.194 1 1
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.194 1 1
Echinococcus granulosus purine nucleoside phosphorylase 0.194 1 1
Echinococcus multilocularis uridine phosphorylase 1 0.0402 0.1931 0.188
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0402 0.1931 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0402 0.1931 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.194 1 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.1539 0.7893 0.7879
Loa Loa (eye worm) hypothetical protein 0.1539 0.7893 1
Treponema pallidum pfs protein (pfs) 0.0402 0.1931 0.5
Schistosoma mansoni uridine phosphorylase 0.0402 0.1931 0.1915
Brugia malayi uridine phosphorylase family protein 0.0402 0.1931 0.1931
Chlamydia trachomatis AMP nucleosidase 0.0402 0.1931 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0402 0.1931 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 46 nM Inhibitory concentration against matrix metalloproteinase 13 ChEMBL. 15324896
IC50 (binding) = 46 nM Inhibitory concentration against matrix metalloproteinase 13 ChEMBL. 15324896
IC50 (binding) = 100 nM Inhibitory concentration against aggrecanase ChEMBL. 15324896
IC50 (binding) = 100 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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