Detailed information for compound 1438901

Basic information

Technical information
  • TDR Targets ID: 1438901
  • Name: 5-(4-ethoxyphenyl)-1-ethyl-7,8-dimethoxy-3-ph enylpyrazolo[5,4-c]isoquinoline
  • MW: 453.532 | Formula: C28H27N3O3
  • H donors: 0 H acceptors: 2 LogP: 6.52 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCOc1ccc(cc1)c1nc2c(c3c1cc(OC)c(c3)OC)c(nn2c1ccccc1)CC
  • InChi: 1S/C28H27N3O3/c1-5-23-26-21-16-24(32-3)25(33-4)17-22(21)27(18-12-14-20(15-13-18)34-6-2)29-28(26)31(30-23)19-10-8-7-9-11-19/h7-17H,5-6H2,1-4H3
  • InChiKey: XZICFNUUPYJMMW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(4-ethoxyphenyl)-1-ethyl-7,8-dimethoxy-3-phenyl-pyrazolo[5,4-c]isoquinoline
  • NCGC00099302-01
  • BAS 01356444
  • AG-690/13705947
  • Oprea1_297941
  • Oprea1_227308
  • ZINC00857662

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glutaminase Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium ulcerans glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase 2 Get druggable targets OG5_129245 All targets in OG5_129245
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi glutaminase DH11.1 Get druggable targets OG5_129245 All targets in OG5_129245
Loa Loa (eye worm) glutaminase Get druggable targets OG5_129245 All targets in OG5_129245
Trichomonas vaginalis glutaminase, putative Get druggable targets OG5_129245 All targets in OG5_129245
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
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0932 0.0932
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0156 0.4483 1
Brugia malayi beta-lactamase family protein 0.0043 0.0932 0.0295
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0156 0.4483 1
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0071 0.1808 0.4032
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0156 0.4483 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0081 0.2104 0.1549
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0081 0.2123 0.4737
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0081 0.2104 0.4693
Echinococcus multilocularis jun protein 0.0081 0.2123 0.4737
Loa Loa (eye worm) hypothetical protein 0.0043 0.0932 0.0932
Loa Loa (eye worm) glutaminase 0.033 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0081 0.2104 0.1292
Brugia malayi beta-lactamase 0.0043 0.0932 0.0295
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.0081 0.2104 0.5
Onchocerca volvulus 0.0156 0.4483 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0074 0.19 0.2726
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0081 0.2104 0.1292
Brugia malayi thymidylate synthase 0.0156 0.4483 0.4095
Loa Loa (eye worm) hypothetical protein 0.0043 0.0932 0.0932
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8344 1
Mycobacterium ulcerans glutaminase 0.033 1 1
Schistosoma mansoni glutaminase 0.033 1 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0932 0.0295
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0156 0.4483 1
Loa Loa (eye worm) thymidylate synthase 0.0156 0.4483 0.4483
Mycobacterium tuberculosis Hypothetical protein 0.0074 0.19 0.1306
Echinococcus granulosus nuclear factor of activated T cells 5 0.0071 0.1808 0.4032
Loa Loa (eye worm) hypothetical protein 0.0043 0.0932 0.0932
Loa Loa (eye worm) hypothetical protein 0.0043 0.0932 0.0932
Trichomonas vaginalis conserved hypothetical protein 0.0074 0.19 0.1067
Loa Loa (eye worm) hypothetical protein 0.007 0.1769 0.1769
Echinococcus multilocularis thymidylate synthase 0.0156 0.4483 1
Onchocerca volvulus 0.0064 0.1572 0.1802
Brugia malayi hypothetical protein 0.0074 0.19 0.1331
Trichomonas vaginalis glutaminase, putative 0.033 1 1
Loa Loa (eye worm) hypothetical protein 0.0081 0.2104 0.2104
Entamoeba histolytica hypothetical protein 0.0035 0.0656 0.5
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0081 0.2104 0.1292
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0156 0.4483 0.5
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0932 0.208
Schistosoma mansoni hypothetical protein 0.0066 0.1643 0.1055
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0932 0.0295
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0932 0.0295
Brugia malayi beta-lactamase family protein 0.0043 0.0932 0.0295
Brugia malayi NAD-dependent deacetylase SIRT1 0.0081 0.2104 0.1549
Loa Loa (eye worm) hypothetical protein 0.0043 0.0932 0.0932
Echinococcus granulosus jun protein 0.0081 0.2123 0.4737
Mycobacterium ulcerans thymidylate synthase 0.0156 0.4483 0.3915
Loa Loa (eye worm) hypothetical protein 0.0043 0.0932 0.0932
Brugia malayi glutaminase DH11.1 0.033 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0156 0.4483 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0156 0.4483 0.4095
Loa Loa (eye worm) hypothetical protein 0.0079 0.2053 0.2053
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0081 0.2104 0.4693
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0081 0.2104 0.1292
Brugia malayi bZIP transcription factor family protein 0.0081 0.2123 0.157
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0081 0.2123 0.4737
Entamoeba histolytica hypothetical protein 0.0035 0.0656 0.5
Echinococcus granulosus thymidylate synthase 0.0156 0.4483 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0656 0.1464
Brugia malayi hypothetical protein 0.0064 0.1572 0.098
Entamoeba histolytica hypothetical protein 0.0035 0.0656 0.5
Loa Loa (eye worm) beta-lactamase 0.0043 0.0932 0.0932
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0156 0.4483 1
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0932 0.208
Entamoeba histolytica hypothetical protein 0.0035 0.0656 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0656 0.1464
Schistosoma mansoni jun-related protein 0.0066 0.1643 0.1055
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0156 0.4483 0.479

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS for Inhibitors of Glutaminase (GLS). (Class of assay: confirmatory) 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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