Detailed information for compound 835734

Basic information

Technical information
  • TDR Targets ID: 835734
  • Name: [(6-methoxy-5-nitro-3,4-dihydro-2H-naphthalen -1-ylidene)amino] 3,4,5-trimethoxybenzoate
  • MW: 430.408 | Formula: C21H22N2O8
  • H donors: 0 H acceptors: 3 LogP: 3.76 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(cc(c1OC)OC)C(=O)O/N=C/1\CCCc2c1ccc(c2[N+](=O)[O-])OC
  • InChi: 1S/C21H22N2O8/c1-27-16-9-8-13-14(19(16)23(25)26)6-5-7-15(13)22-31-21(24)12-10-17(28-2)20(30-4)18(11-12)29-3/h8-11H,5-7H2,1-4H3/b22-15+
  • InChiKey: LFIRTRQMMKUPNZ-PXLXIMEGSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [(6-methoxy-5-nitro-tetralin-1-ylidene)amino] 3,4,5-trimethoxybenzoate
  • 3,4,5-trimethoxybenzoic acid [(6-methoxy-5-nitro-1-tetralinylidene)amino] ester
  • 3,4,5-trimethoxybenzoic acid [(6-methoxy-5-nitro-tetralin-1-ylidene)amino] ester
  • 6054-51-9
  • BIM-0020473.P001
  • ZINC01210727
  • SMR000141199
  • 6-methoxy-5-nitro-3,4-dihydro-1(2H)-naphthalenone O-(3,4,5-trimethoxybenzoyl)oxime
  • MLS000533761
  • CBMicro_020278

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polo-like kinase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei gambiense polo-like protein kinase,protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania major protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma brucei polo-like protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Onchocerca volvulus Serine\/threonine kinase homolog Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Giardia lamblia Kinase, PLK Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania mexicana protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Loa Loa (eye worm) PLK/PLK1 protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum Serine/threonine-protein kinase PLK1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus multilocularis serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma cruzi polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania infantum protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Candida albicans protein serine/threonine kinase Get druggable targets OG5_127396 All targets in OG5_127396
Echinococcus granulosus serine:threonine protein kinase PLK1 Get druggable targets OG5_127396 All targets in OG5_127396
Schistosoma japonicum ko:K06631 polo-like kinase 1, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Trypanosoma congolense protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Entamoeba histolytica serine/threonine protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Brugia malayi serine/threonine-protein kinase plk-2 Get druggable targets OG5_127396 All targets in OG5_127396
Trichomonas vaginalis CAMK family protein kinase Get druggable targets OG5_127396 All targets in OG5_127396
Leishmania braziliensis protein kinase, putative,polo-like protein kinase, putative Get druggable targets OG5_127396 All targets in OG5_127396
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
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0794 0.5
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0764 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0794 0.5
Brugia malayi bZIP transcription factor family protein 0.0346 0.4078 1
Giardia lamblia Kinase, PLK 0.0114 0.0794 0.5
Echinococcus multilocularis jun protein 0.0346 0.4078 0.4048
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0794 0.0749
Echinococcus granulosus Ankyrin 0.0062 0.0055 0.0005
Schistosoma mansoni hypothetical protein 0.0281 0.316 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0061 0.0049 0.000000050689
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0794 0.5
Brugia malayi Uncoordinated protein 44 0.0061 0.0049 0.00000012521
Onchocerca volvulus 0.0272 0.3026 1
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0794 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0794 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0346 0.4078 0.4048
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0346 0.4078 0.4048
Schistosoma mansoni hypothetical protein 0.0061 0.0049 0.0156
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0061 0.0049 0.000000050689
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0794 0.5
Entamoeba histolytica serine/threonine protein kinase, putative 0.0114 0.0794 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0794 0.5
Schistosoma mansoni ankyrin 23/unc44 0.0061 0.0049 0.0156
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.0794 0.2503
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0794 0.2513
Loa Loa (eye worm) hypothetical protein 0.0062 0.0055 0.0014
Brugia malayi Death domain containing protein 0.0061 0.0049 0.00000012521
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0062 0.0055 0.0172
Schistosoma mansoni jun-related protein 0.0281 0.316 1
Brugia malayi Protein kinase domain containing protein 0.0062 0.0054 0.0013
Echinococcus granulosus jun protein 0.0346 0.4078 0.4048
Trypanosoma brucei polo-like protein kinase 0.0114 0.0794 0.5
Trichomonas vaginalis CAMK family protein kinase 0.0114 0.0794 0.5
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.0794 0.5
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0794 0.1913
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0794 0.5
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0794 0.0749
Brugia malayi hypothetical protein 0.0272 0.3026 0.7389
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0794 0.1849
Schistosoma mansoni netrin receptor unc5 0.0061 0.0049 0.0156
Loa Loa (eye worm) hypothetical protein 0.0337 0.3943 1
Echinococcus multilocularis Ankyrin 0.0062 0.0055 0.0005

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 15.003 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.