Detailed information for compound 417376

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 438.538 | Formula: C21H30N2O6S
  • H donors: 2 H acceptors: 4 LogP: 2.46 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC#CCOc1ccc(cc1)S(=O)(=O)C(C(=O)NO)C1CCN(CC1)OC(C)(C)C
  • InChi: 1S/C21H30N2O6S/c1-5-6-15-28-17-7-9-18(10-8-17)30(26,27)19(20(24)22-25)16-11-13-23(14-12-16)29-21(2,3)4/h7-10,16,19,25H,11-15H2,1-4H3,(H,22,24)
  • InChiKey: VAQBMYMELLMZQZ-UHFFFAOYSA-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 9 (gelatinase B, 92kDa gelatinase, 92kDa type IV collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 1 (interstitial collagenase) Starlite/ChEMBL References
Homo sapiens matrix metallopeptidase 13 (collagenase 3) Starlite/ChEMBL References
Homo sapiens ADAM metallopeptidase domain 17 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus Blood coagulation inhibitor Disintegrin 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
Schistosoma mansoni ADAM17 peptidase (M12 family) Get druggable targets OG5_132656 All targets in OG5_132656
Echinococcus granulosus adam 17 protease 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
Echinococcus multilocularis Blood coagulation inhibitor, Disintegrin 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 Matrixin family protein matrix metallopeptidase 1 (interstitial collagenase) 403 aa 401 aa 27.7 %
Echinococcus granulosus matrix metallopeptidase 7 M10 family matrix metallopeptidase 13 (collagenase 3) 471 aa 448 aa 34.1 %
Brugia malayi Disintegrin family protein ADAM metallopeptidase domain 17 824 aa 724 aa 27.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum eukaryotic initiation factor 4A 0.0424 0.8641 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0424 0.8641 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0424 0.8641 0.5
Plasmodium vivax RNA helicase-1, putative 0.0424 0.8641 0.5
Echinococcus granulosus adam 17 protease 0.0245 0.3204 0.3708
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0424 0.8641 1
Treponema pallidum ATP-dependent RNA helicase 0.0424 0.8641 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0424 0.8641 0.5
Echinococcus multilocularis matrix metallopeptidase 7 (M10 family) 0.0268 0.3897 0.451
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0424 0.8641 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0424 0.8641 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0424 0.8641 0.5
Echinococcus granulosus matrix metallopeptidase 7 M10 family 0.0268 0.3897 0.451
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0424 0.8641 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0424 0.8641 1
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0424 0.8641 1
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0424 0.8641 0.5
Loa Loa (eye worm) hypothetical protein 0.0424 0.8641 0.8537
Echinococcus multilocularis adam 17 protease 0.0223 0.2528 0.2925
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0424 0.8641 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0424 0.8641 1
Loa Loa (eye worm) matrixin family protein 0.0178 0.1166 0.0483
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0424 0.8641 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0424 0.8641 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0424 0.8641 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0424 0.8641 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0424 0.8641 1
Brugia malayi eukaryotic initiation factor 4A 0.0424 0.8641 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0424 0.8641 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 190 nM Inhibition of TACE ChEMBL. 15566296
IC50 (binding) = 190 nM Inhibition of TACE ChEMBL. 15566296
IC50 (binding) > 10000 nM Inhibition of MMP1 ChEMBL. 15566296
IC50 (binding) > 10000 nM Inhibition of MMP9 ChEMBL. 15566296
IC50 (binding) > 10000 nM Inhibition of MMP13 ChEMBL. 15566296
IC50 (binding) > 10000 nM Inhibition of MMP1 ChEMBL. 15566296
IC50 (binding) > 10000 nM Inhibition of MMP9 ChEMBL. 15566296
IC50 (binding) > 10000 nM Inhibition of MMP13 ChEMBL. 15566296
Inhibition (functional) = 50 % Inhibition of LPS-stimulated TNFalpha production in human THP1 cells at 3 uM by ELISA ChEMBL. 15566296
Inhibition (functional) = 50 % Inhibition of LPS-stimulated TNFalpha production in human THP1 cells at 3 uM by ELISA ChEMBL. 15566296

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.