Detailed information for compound 1376500

Basic information

Technical information
  • TDR Targets ID: 1376500
  • Name: N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-1- (4-methylphenyl)-5-pyrrol-1-ylpyrazole-4-carb oxamide
  • MW: 442.467 | Formula: C25H22N4O4
  • H donors: 1 H acceptors: 3 LogP: 4.27 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(cc1)n1nc(c(c1n1cccc1)C(=O)Nc1cc2OCOc2cc1C(=O)C)C
  • InChi: 1S/C25H22N4O4/c1-15-6-8-18(9-7-15)29-25(28-10-4-5-11-28)23(16(2)27-29)24(31)26-20-13-22-21(32-14-33-22)12-19(20)17(3)30/h4-13H,14H2,1-3H3,(H,26,31)
  • InChiKey: MHROZQRTCQTGLK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-yl-pyrazole-4-carboxamide
  • N-(6-acetyl-1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-5-(1-pyrrolyl)-4-pyrazolecarboxamide
  • N-(6-ethanoyl-1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-5-pyrrol-1-yl-pyrazole-4-carboxamide
  • E751-3727
  • NCGC00125174-01

Targets

Known targets for this compound

No curated genes were found associated with this compound

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
Trypanosoma cruzi aminopeptidase, putative 0.0072 0.1279 1
Mycobacterium ulcerans zinc metalloprotease 0.0094 0.2407 1
Echinococcus granulosus epidermal growth factor receptor 0.0157 0.5631 0.5544
Echinococcus granulosus epidermal growth factor receptor 0.0084 0.1934 0.1774
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0072 0.1279 0.5
Loa Loa (eye worm) hypothetical protein 0.0046 0.0002 0.0002
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0072 0.1279 0.5
Brugia malayi hypothetical protein 0.0072 0.1279 0.1106
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0072 0.1279 0.1106
Schistosoma mansoni tyrosine kinase 0.005 0.0194 0.0345
Toxoplasma gondii peptidase family M13 protein 0.0094 0.2407 0.5
Echinococcus multilocularis insulin receptor 0.005 0.0194 0.0194
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0072 0.1279 0.1279
Schistosoma mansoni family M13 non-peptidase homologue (M13 family) 0.0047 0.0046 0.0081
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0072 0.1279 1
Schistosoma mansoni tyrosine kinase 0.0084 0.1934 0.3435
Loa Loa (eye worm) TK/EGFR protein kinase 0.0157 0.5631 0.6457
Echinococcus granulosus endothelin converting enzyme 1 0.0094 0.2407 0.2256
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0047 0.0046 0.0081
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0072 0.1279 0.2272
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0072 0.1279 0.1279
Loa Loa (eye worm) peptidase family M1 containing protein 0.0197 0.7641 0.8762
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0072 0.1279 0.1279
Loa Loa (eye worm) hypothetical protein 0.0071 0.1246 0.1428
Loa Loa (eye worm) peptidase family M13 containing protein 0.0069 0.1163 0.1333
Loa Loa (eye worm) hypothetical protein 0.0071 0.1246 0.1428
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0084 0.1934 0.1774
Schistosoma mansoni tyrosine kinase 0.0084 0.1889 0.3354
Onchocerca volvulus 0.0072 0.1279 0.1277
Echinococcus granulosus aminopeptidase N 0.0243 1 1
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0072 0.1279 0.2272
Echinococcus multilocularis 0.0049 0.0114 0.0114
Onchocerca volvulus 0.0243 1 1
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0072 0.1279 0.5
Schistosoma mansoni tyrosine kinase 0.0157 0.5631 1
Loa Loa (eye worm) hypothetical protein 0.0071 0.1246 0.1428
Loa Loa (eye worm) hypothetical protein 0.0218 0.8721 1
Schistosoma mansoni tyrosine kinase 0.005 0.0194 0.0345
Brugia malayi Furin-like cysteine rich region family protein 0.0157 0.5631 0.5544
Loa Loa (eye worm) hypothetical protein 0.0094 0.2407 0.2759
Trypanosoma cruzi Aminopeptidase M1, putative 0.0072 0.1279 1
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0094 0.2407 0.4274
Schistosoma mansoni tyrosine kinase 0.0084 0.1889 0.3354
Schistosoma mansoni neprilysin-2 (M13 family) 0.0047 0.0046 0.0081
Loa Loa (eye worm) hypothetical protein 0.0069 0.1163 0.1333
Loa Loa (eye worm) aminopeptidase N 0.0072 0.1279 0.1467
Schistosoma mansoni tyrosine kinase 0.0084 0.1934 0.3435
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.0094 0.2407 0.5
Schistosoma mansoni Nep2 peptidase (M13 family) 0.0047 0.0046 0.0081
Brugia malayi Peptidase family M13 containing protein 0.0094 0.2407 0.2256
Loa Loa (eye worm) hypothetical protein 0.0071 0.1246 0.1428
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0072 0.1279 0.1106
Echinococcus multilocularis epidermal growth factor receptor 0.0084 0.1934 0.1934
Loa Loa (eye worm) TK/INSR protein kinase 0.005 0.0194 0.0223
Entamoeba histolytica aminopeptidase, putative 0.0072 0.1279 0.5
Trypanosoma brucei Aminopeptidase M1, putative 0.0072 0.1279 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.005 0.0194 0.0194
Loa Loa (eye worm) hypothetical protein 0.0069 0.1163 0.1333
Echinococcus multilocularis epidermal growth factor receptor 0.0157 0.5631 0.5631
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.0094 0.2407 0.2256
Loa Loa (eye worm) hypothetical protein 0.0069 0.1163 0.1333
Trypanosoma brucei Aminopeptidase M1, putative 0.0072 0.1279 0.5
Loa Loa (eye worm) hypothetical protein 0.0094 0.2407 0.2759
Brugia malayi Peptidase family M1 containing protein 0.0072 0.1279 0.1106
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0072 0.1279 0.5
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0072 0.1279 0.1279
Echinococcus multilocularis aminopeptidase N 0.0243 1 1
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0072 0.1279 0.1106
Loa Loa (eye worm) peptidase family M13 containing protein 0.0069 0.1163 0.1333
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0072 0.1279 0.1279
Schistosoma mansoni tyrosine kinase 0.0084 0.1889 0.3354
Schistosoma mansoni family M13 unassigned peptidase (M13 family) 0.0047 0.0046 0.0081
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0072 0.1279 0.5
Echinococcus multilocularis endothelin converting enzyme 1 0.0094 0.2407 0.2407
Mycobacterium leprae probable zinc metalloprotease 0.0094 0.2407 0.5
Loa Loa (eye worm) hypothetical protein 0.0171 0.6362 0.7295
Loa Loa (eye worm) hypothetical protein 0.0094 0.2407 0.2759
Loa Loa (eye worm) hypothetical protein 0.0069 0.1163 0.1333
Loa Loa (eye worm) hypothetical protein 0.0071 0.1246 0.1428
Loa Loa (eye worm) hypothetical protein 0.0071 0.1246 0.1428
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0072 0.1279 0.1279
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0072 0.1279 0.1106

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) = 112.2018 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] 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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