Detailed information for compound 1563644

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 336.406 | Formula: C16H20N2O4S
  • H donors: 2 H acceptors: 4 LogP: 2.54 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@H](N(S(=O)(=O)c1ccc2c(c1)cccc2)C)C(C)C
  • InChi: 1S/C16H20N2O4S/c1-11(2)15(16(19)17-20)18(3)23(21,22)14-9-8-12-6-4-5-7-13(12)10-14/h4-11,15,20H,1-3H3,(H,17,19)/t15-/m1/s1
  • InChiKey: JOOOUNMUHMUOJH-OAHLLOKOSA-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 matrix metallopeptidase 2 (gelatinase A, 72kDa gelatinase, 72kDa type IV collagenase) 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 13 (collagenase 3) 471 aa 448 aa 34.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0171 0.6798 0.6654
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0171 0.6798 1
Onchocerca volvulus Matrilysin homolog 0.0105 0.3099 0.2361
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0171 0.6798 0.6798
Schistosoma mansoni hypothetical protein 0.0067 0.0966 0.0966
Echinococcus granulosus inhibitor of apoptosis protein 0.0228 1 1
Treponema pallidum ATP-dependent RNA helicase 0.0171 0.6798 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.3693 0.3408
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0172 0.6879 0.0252
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0172 0.6879 0.0252
Leishmania major eukaryotic initiation factor 4a, putative 0.0171 0.6798 0.5
Schistosoma mansoni inhibitor of apoptosis protein 0.0228 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0171 0.6798 0.5
Brugia malayi Inhibitor of Apoptosis domain containing protein 0.0228 1 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0171 0.6798 0.6798
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.3693 0.3408
Schistosoma mansoni inhibitor of apoptosis (iap) domain family member 0.0228 1 1
Echinococcus multilocularis inhibitor of apoptosis protein 0.0228 1 1
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0171 0.6798 0.5
Schistosoma mansoni hypothetical protein 0.0228 1 1
Onchocerca volvulus Deterin homolog 0.0228 1 1
Loa Loa (eye worm) hypothetical protein 0.0228 1 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0171 0.6798 0.5
Echinococcus granulosus baculoviral IAP repeat containing protein 0.0228 1 1
Brugia malayi MH2 domain containing protein 0.0116 0.3693 0.3408
Loa Loa (eye worm) matrixin family protein 0.0105 0.3099 0.2787
Loa Loa (eye worm) hypothetical protein 0.0228 1 1
Onchocerca volvulus Matrix metalloproteinase homolog 0.0105 0.3099 0.2361
Brugia malayi Matrixin family protein 0.0115 0.3632 0.3344
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0171 0.6798 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0171 0.6798 0.5
Loa Loa (eye worm) matrixin family protein 0.0115 0.3632 0.3344
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0171 0.6798 0.6456
Mycobacterium leprae PROBABLE HYDROLASE 0.0058 0.0433 0.5
Brugia malayi eukaryotic initiation factor 4A 0.0171 0.6798 0.6654
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0171 0.6798 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0171 0.6798 0.5
Echinococcus multilocularis baculoviral IAP repeat containing protein 0.0228 1 1
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0171 0.6798 0.5
Onchocerca volvulus 0.0228 1 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0171 0.6798 0.5
Brugia malayi Hemopexin family protein 0.0067 0.0966 0.0557
Mycobacterium ulcerans hydrolase 0.0058 0.0433 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0171 0.6798 0.5
Plasmodium vivax RNA helicase-1, putative 0.0171 0.6798 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0171 0.6798 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2.9 nM Inhibition of MMP13 ChEMBL. 21937229
IC50 (binding) = 54 nM Inhibition of MMP2 ChEMBL. 21937229

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.