Detailed information for compound 42774

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 357.357 | Formula: C19H19NO6
  • H donors: 2 H acceptors: 4 LogP: 2.82 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: C=CCOC(=O)NC(C(=O)COc1ccc2c(c1)cccc2)CC(=O)O
  • InChi: 1S/C19H19NO6/c1-2-9-25-19(24)20-16(11-18(22)23)17(21)12-26-15-8-7-13-5-3-4-6-14(13)10-15/h2-8,10,16H,1,9,11-12H2,(H,20,24)(H,22,23)
  • InChiKey: MVNWARFOSJCYCB-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 caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL No 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 caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis apoptotic protease activating factor 1 0.005 0.1012 0.5705
Trypanosoma cruzi metacaspase, putative 0.0021 0 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0 0.5
Schistosoma mansoni caspase-7 (C14 family) 0.0071 0.1773 1
Plasmodium vivax hypothetical protein, conserved 0.0021 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0021 0 0.5
Plasmodium falciparum metacaspase-like protein 0.0021 0 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0026 0.015 0.0844
Trypanosoma cruzi metacaspase, putative 0.0021 0 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0 0.5
Echinococcus granulosus caspase 2 0.0071 0.1773 1
Trypanosoma cruzi metacaspase, putative 0.0021 0 0.5
Plasmodium falciparum metacaspase 1 0.0021 0 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0 0.5
Schistosoma mansoni hypothetical protein 0.005 0.1012 0.5705
Loa Loa (eye worm) hypothetical protein 0.0102 0.2875 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.1012 0.3518
Trypanosoma cruzi metacaspase 5, putative 0.0021 0 0.5
Trypanosoma cruzi metacaspase, putative 0.0021 0 0.5
Trypanosoma brucei metacaspase MCA3 0.0021 0 0.5
Brugia malayi hypothetical protein 0.005 0.1012 0.5705
Echinococcus granulosus apoptotic protease activating factor 1 0.005 0.1012 0.5705
Loa Loa (eye worm) hypothetical protein 0.0071 0.1773 0.6167
Brugia malayi Cell death protein 3 precursor 0.0071 0.1773 1
Plasmodium vivax metacaspase 1, putative 0.0021 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0102 0.2875 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0102 0.2875 1
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0281 0.9242 0.5
Onchocerca volvulus Cell death protein 3 homolog 0.0071 0.1773 1
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0026 0.015 0.0844
Trypanosoma cruzi metacaspase 5, putative 0.0021 0 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0 0.5
Leishmania major metacaspase, putative 0.0021 0 0.5
Trypanosoma brucei metacaspase 5, putative 0.0021 0 0.5
Toxoplasma gondii hypothetical protein 0.0102 0.2875 1
Trypanosoma brucei Metacaspase-4 0.0021 0 0.5
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0302 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0021 0 0.5
Echinococcus multilocularis Glutamate receptor, ionotropic kainate 3 0.0026 0.015 0.0844
Trypanosoma brucei metacaspase 0.0021 0 0.5
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0021 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0021 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0021 0 0.5
Echinococcus multilocularis caspase 2 0.0071 0.1773 1
Loa Loa (eye worm) hypothetical protein 0.0102 0.2875 1
Trichomonas vaginalis conserved hypothetical protein 0.0021 0 0.5
Trypanosoma brucei metacaspase MCA2 0.0021 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 4 uM Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki ChEMBL. No reference
Ki (binding) = 4 uM Inhibition of IL-1 beta converting enzyme (ICE) in human blood monocytes expressed as Ki ChEMBL. No reference

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

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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