Detailed information for compound 21496

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.411 | Formula: C18H18N2O5S
  • H donors: 3 H acceptors: 4 LogP: 2.75 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC#CCOc1ccc(cc1)S(=O)(=O)Nc1c(C)cccc1C(=O)NO
  • InChi: 1S/C18H18N2O5S/c1-3-4-12-25-14-8-10-15(11-9-14)26(23,24)20-17-13(2)6-5-7-16(17)18(21)19-22/h5-11,20,22H,12H2,1-2H3,(H,19,21)
  • InChiKey: VXXLUYPODYWRKE-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 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 multilocularis adam 17 protease 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
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
Schistosoma mansoni ADAM17 peptidase (M12 family) 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
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 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium tuberculosis Hypothetical protein 0.0218 0.1085 0.1148
Echinococcus multilocularis dihydrofolate reductase 0.0187 0.0652 0.0652
Echinococcus granulosus sterol regulatory element binding protein 0.0353 0.297 0.297
Chlamydia trachomatis dihydrofolate reductase 0.0187 0.0652 0.5
Echinococcus granulosus thymidylate synthase 0.0458 0.4431 0.4431
Echinococcus granulosus adam 17 protease 0.0245 0.1468 0.1468
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0857 1 1
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0857 1 1
Echinococcus granulosus Niemann Pick C1 protein 0.0353 0.297 0.297
Schistosoma mansoni patched 1 0.0353 0.297 0.2479
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0857 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0458 0.4431 1
Trichomonas vaginalis conserved hypothetical protein 0.0353 0.297 0.733
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0402 0.3656 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0644 0.7033 0.5
Mycobacterium ulcerans thymidylate synthase 0.0458 0.4431 0.4043
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0644 0.7033 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0857 1 1
Onchocerca volvulus 0.0458 0.4431 0.5
Loa Loa (eye worm) hypothetical protein 0.0857 1 1
Echinococcus multilocularis protein dispatched 1 0.0353 0.297 0.297
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0857 1 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0353 0.297 0.2479
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0402 0.3656 1
Echinococcus granulosus dihydrofolate reductase 0.0187 0.0652 0.0652
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0458 0.4431 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0353 0.297 0.297
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0402 0.3656 1
Brugia malayi hypothetical protein 0.0218 0.1085 0.0464
Loa Loa (eye worm) thymidylate synthase 0.0458 0.4431 0.4043
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0458 0.4431 0.4043
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0353 0.297 0.2479
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0644 0.7033 0.5
Brugia malayi thymidylate synthase 0.0458 0.4431 0.4043
Loa Loa (eye worm) hypothetical protein 0.0468 0.4581 0.4203
Echinococcus multilocularis protein patched 0.0353 0.297 0.297
Echinococcus granulosus Protein patched homolog 1 0.0353 0.297 0.297
Echinococcus multilocularis thymidylate synthase 0.0458 0.4431 0.4431
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0857 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0857 1 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0353 0.297 0.297
Loa Loa (eye worm) hypothetical protein 0.0353 0.297 0.2479
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0857 1 1
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0402 0.3656 0.5
Echinococcus multilocularis adam 17 protease 0.0223 0.1158 0.1158
Brugia malayi CHE-14 protein 0.0353 0.297 0.2479
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0644 0.7033 0.6672
Schistosoma mansoni ADAM17 peptidase (M12 family) 0.0223 0.1158 0.0541

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) nM Inhibition of Matrix metalloproteinase-9 (No data) ChEMBL. 11934588
IC50 (binding) 0 nM Inhibition of Matrix metalloproteinase-9 (No data) ChEMBL. 11934588
IC50 (binding) = 84 nM Inhibition of Tumor necrosis factor alpha converting enzyme ChEMBL. 11934588
IC50 (binding) = 84 nM Inhibition of Tumor necrosis factor alpha converting enzyme ChEMBL. 11934588
Inhibition (binding) = 6 % Inhibition of Matrix metalloproteinase-1 at 10 uM ChEMBL. 11934588
Inhibition (binding) = 6 % Inhibition of Matrix metalloproteinase-1 at 10 uM ChEMBL. 11934588
Inhibition (functional) = 7 % Inhibition of LPS-stimulated TNF-alpha production in THP-1 cells at a concentration of 3 microM ChEMBL. 11934588
Inhibition (functional) = 7 % Inhibition of LPS-stimulated TNF-alpha production in THP-1 cells at a concentration of 3 microM ChEMBL. 11934588
Inhibition (binding) = 42 % Inhibition of Matrix metalloproteinase-13 at 10 uM ChEMBL. 11934588
Inhibition (binding) = 42 % Inhibition of Matrix metalloproteinase-13 at 10 uM ChEMBL. 11934588

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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