Detailed information for compound 1546520

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 360.427 | Formula: C18H20N2O4S
  • H donors: 1 H acceptors: 3 LogP: 2.49 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOC(=O)C1=CN(CC)S(=O)(=O)NC1c1ccc2c(c1)cccc2
  • InChi: 1S/C18H20N2O4S/c1-3-20-12-16(18(21)24-4-2)17(19-25(20,22)23)15-10-9-13-7-5-6-8-14(13)11-15/h5-12,17,19H,3-4H2,1-2H3
  • InChiKey: DZKZWHOSZVETMA-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 nuclear factor, erythroid 2-like 2 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0032 0.0683 0.0808
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0876 0.1036
Loa Loa (eye worm) hypothetical protein 0.0032 0.0683 0.0032
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.027 0.8448 1
Brugia malayi Bromodomain containing protein 0.0032 0.0658 0.0938
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0683 0.0808
Echinococcus granulosus jumonji domain containing protein 0.0044 0.1063 0.0538
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 1 1
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.0155 0.4692 0.5
Schistosoma mansoni bromodomain-containing nuclear protein 1 brd1 0.0032 0.0658 0.0779
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 1 1
Brugia malayi Pre-SET motif family protein 0.0226 0.7012 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0038 0.0876 0.1036
Giardia lamblia Fructose-bisphosphate aldolase 0.0317 1 1
Schistosoma mansoni jumonji domain containing protein 0.0082 0.2316 0.2742
Onchocerca volvulus 0.0032 0.0683 0.0034
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 1 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.027 0.8448 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.0155 0.4692 0.5
Echinococcus multilocularis lysine specific demethylase 5A 0.0038 0.0876 0.028
Echinococcus granulosus histone lysine methyltransferase setb 0.0032 0.0683 0.005
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.1043 0.0495
Loa Loa (eye worm) transcription factor SMAD2 0.013 0.3862 0.4112
Brugia malayi MH2 domain containing protein 0.013 0.3862 0.5507
Loa Loa (eye worm) jmjC domain-containing protein 0.0038 0.0876 0.028
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 1 1
Echinococcus granulosus hormone sensitive lipase 0.027 0.8448 1
Plasmodium falciparum phd finger protein, putative 0.0032 0.0658 0.5
Echinococcus granulosus peregrin 0.0032 0.0658 0.0018
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.027 0.8448 1
Schistosoma mansoni hypothetical protein 0.0032 0.0658 0.0779
Brugia malayi PHD-finger family protein 0.0032 0.0658 0.0938
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0683 0.0808
Brugia malayi hypothetical protein 0.0043 0.1043 0.1488
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.1043 0.1235
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0104 0.3013 0.3023
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0032 0.0683 0.0032
Brugia malayi Pre-SET motif family protein 0.0032 0.0683 0.0973
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.0155 0.4692 0.5
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 1 1
Loa Loa (eye worm) hypothetical protein 0.027 0.8448 1
Echinococcus multilocularis jumonji domain containing protein 0.0044 0.1063 0.052
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.1043 0.0512
Treponema pallidum fructose-bisphosphate aldolase 0.0317 1 0.5
Brugia malayi jmjC domain containing protein 0.0038 0.0876 0.1249
Echinococcus granulosus PHD finger protein rhinoceros 0.0032 0.0658 0.0018
Schistosoma mansoni hypothetical protein 0.0043 0.1043 0.1235
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 1 1
Brugia malayi jmjC domain containing protein 0.0104 0.3013 0.4297
Loa Loa (eye worm) hypothetical protein 0.0054 0.1397 0.0949
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0317 1 1
Plasmodium vivax SET domain protein, putative 0.0032 0.0683 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 1 1
Onchocerca volvulus 0.0257 0.8033 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0317 1 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0032 0.0683 0.0808
Echinococcus granulosus lysine specific demethylase 5A 0.0038 0.0876 0.0297
Loa Loa (eye worm) MH2 domain-containing protein 0.013 0.3862 0.4112
Echinococcus multilocularis hormone sensitive lipase 0.027 0.8448 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0226 0.7012 0.8157
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0104 0.3013 0.3036
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0032 0.0683 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0065 0.176 0.1415
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0032 0.0683 0.0032

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 18.3564 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] 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

Bibliographic References

No literature references available for this target.

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