Detailed information for compound 1535071

Basic information

Technical information
  • TDR Targets ID: 1535071
  • Name: N-[(2-methoxyphenyl)methyl]-2-(3-methyl-5-oxo -1-phenylpyrazolo[5,4-b][1,4]thiazin-4-yl)ace tamide
  • MW: 422.5 | Formula: C22H22N4O3S
  • H donors: 1 H acceptors: 3 LogP: 3.11 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1CNC(=O)CN1C(=O)CSc2c1c(C)nn2c1ccccc1
  • InChi: 1S/C22H22N4O3S/c1-15-21-22(26(24-15)17-9-4-3-5-10-17)30-14-20(28)25(21)13-19(27)23-12-16-8-6-7-11-18(16)29-2/h3-11H,12-14H2,1-2H3,(H,23,27)
  • InChiKey: JOAQGLRAMSYHQU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[(2-methoxyphenyl)methyl]-2-(3-methyl-5-oxo-1-phenyl-pyrazolo[5,4-b][1,4]thiazin-4-yl)acetamide
  • N-[(2-methoxyphenyl)methyl]-2-(3-methyl-5-oxo-1-phenyl-4-pyrazolo[5,4-b][1,4]thiazinyl)acetamide
  • 2-(5-keto-3-methyl-1-phenyl-pyrazolo[5,4-b][1,4]thiazin-4-yl)-N-(2-methoxybenzyl)acetamide
  • N-[(2-methoxyphenyl)methyl]-2-(3-methyl-5-oxo-1-phenyl-pyrazolo[5,4-b][1,4]thiazin-4-yl)ethanamide
  • G279-0093
  • NCGC00130276-01

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
Entamoeba histolytica hypothetical protein 0.0043 0.4478 0.4478
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0039 0.3695 0.3695
Entamoeba histolytica hypothetical protein 0.0043 0.4478 0.4478
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0737 0.0737
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.3695 0.3695
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0035 0.2906 0.5
Schistosoma mansoni inositol monophosphatase 0.0039 0.3695 0.3695
Echinococcus multilocularis caax prenyl protease 1 0.0072 1 1
Echinococcus granulosus caax prenyl protease 1 0.0072 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.4478 0.4478
Echinococcus granulosus inositol monophosphatase 1 0.0039 0.3695 0.3695
Trypanosoma cruzi metallo- peptidase, Clan M- Family M48 0.0072 1 1
Loa Loa (eye worm) inositol-1 0.0039 0.3695 0.3695
Entamoeba histolytica hypothetical protein 0.0043 0.4478 0.4478
Echinococcus multilocularis inositol monophosphatase 1 0.0039 0.3695 0.3695
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.3695 0.3695
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0035 0.2906 1
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0072 1 1
Schistosoma mansoni hypothetical protein 0.0043 0.4478 0.4478
Schistosoma mansoni inositol monophosphatase 0.0039 0.3695 0.3695
Toxoplasma gondii CAAX metallo endopeptidase 0.0072 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0024 0.0737 0.0737
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0039 0.3695 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.3695 0.3695
Entamoeba histolytica hypothetical protein 0.0043 0.4478 0.4478
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.3695 0.3695
Leishmania major CAAX prenyl protease 1, putative,metallo-peptidase, Clan M-, Family M48 0.0072 1 1
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0039 0.3695 0.3695
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.4478 0.4478
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0039 0.3695 0.3695
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.002 0 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0039 0.3695 0.3695
Entamoeba histolytica CAAX prenyl protease, putative 0.0072 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.4478 0.4478
Schistosoma mansoni farnesylated-protein converting enzyme 1 (M48 family) 0.0072 1 1
Treponema pallidum exodeoxyribonuclease (exoA) 0.002 0 0.5
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0039 0.3695 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0039 0.3695 0.3695
Brugia malayi Inositol-1 0.0039 0.3695 0.3695
Trypanosoma cruzi CAAX prenyl protease 1, putative 0.0072 1 1
Trypanosoma brucei metallo- peptidase, Clan M- Family M48 0.0072 1 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.002 0 0.5
Loa Loa (eye worm) peptidase family M48 containing protein 0.0072 1 1
Brugia malayi hypothetical protein 0.0043 0.4478 0.4478
Trichomonas vaginalis Clan MA, family M48, Ste24 endopeptidase-like metallopeptidase 0.0072 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.5805 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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