Detailed information for compound 429663

Basic information

Technical information
  • TDR Targets ID: 429663
  • Name: 2,4-dimethoxy-1-[(E)-2-nitroethenyl]benzene
  • MW: 209.199 | Formula: C10H11NO4
  • H donors: 0 H acceptors: 2 LogP: 2.12 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1/C=C/[N+](=O)[O-]
  • InChi: 1S/C10H11NO4/c1-14-9-4-3-8(5-6-11(12)13)10(7-9)15-2/h3-7H,1-2H3/b6-5+
  • InChiKey: NUMXHEUHHRTBQT-AATRIKPKSA-N  

Network

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Synonyms

  • 2,4-dimethoxy-1-[(E)-2-nitrovinyl]benzene
  • 2,4-dimethoxy-1-(2-nitroethenyl)benzene
  • 2,4-dimethoxy-1-(2-nitrovinyl)benzene
  • 1891-10-7
  • NSC122235
  • ZINC00056918
  • 1,3-Dimethoxy-4-(2-nitrovinyl)benzene
  • 2-(2,4-Dimethoxyphenyl)nitroethene
  • 410675_ALDRICH
  • SBB009943
  • Oprea1_316849
  • trans-2,4-Dimethoxy-beta-nitrostyrene

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
Schistosoma mansoni kinase 0.0054 0.2022 0.2057
Brugia malayi serine/threonine-protein kinase plk-2 0.0106 0.9828 0.9828
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0083 0.6304 0.5299
Echinococcus granulosus jumonji domain containing protein 0.0046 0.0772 0.0772
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0106 0.9828 1
Brugia malayi Calcium binding EGF domain containing protein 0.0083 0.6304 0.6304
Loa Loa (eye worm) hypothetical protein 0.0056 0.2353 0.0029
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0106 0.9828 1
Echinococcus multilocularis jumonji domain containing protein 0.0046 0.0772 0.0772
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0106 0.9828 0.9828
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.4158 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.6304 0.5299
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0068 0.4158 0.5
Giardia lamblia Kinase, PLK 0.0106 0.9828 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.4158 0.4231
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.9828 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0083 0.6304 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0106 0.9828 0.5
Trypanosoma cruzi polo-like protein kinase, putative 0.0106 0.9828 0.5
Loa Loa (eye worm) hypothetical protein 0.0083 0.6304 0.5299
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0056 0.2331 0.2331
Echinococcus multilocularis fibrillin 1 0.0083 0.6304 0.6304
Echinococcus granulosus Tolloid protein 1 0.0083 0.6304 0.6304
Echinococcus multilocularis laminin 0.0083 0.6304 0.6304
Loa Loa (eye worm) hypothetical protein 0.0083 0.6304 0.5299
Loa Loa (eye worm) hypothetical protein 0.0083 0.6304 0.5299
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0108 1 1
Toxoplasma gondii calcium binding egf domain-containing protein 0.0083 0.6304 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0106 0.9828 1
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0083 0.6304 0.5299
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0083 0.6304 0.6304
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0083 0.6304 0.5299
Loa Loa (eye worm) hypothetical protein 0.0083 0.6304 0.5299
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.9828 1
Onchocerca volvulus Serine\/threonine kinase homolog 0.0106 0.9828 1
Schistosoma mansoni jumonji domain containing protein 0.0086 0.6702 0.682
Echinococcus granulosus laminin 0.0083 0.6304 0.6304
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.9828 1
Schistosoma mansoni serine/threonine protein kinase 0.0106 0.9828 1
Echinococcus multilocularis Tolloid protein 1 0.0083 0.6304 0.6304
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0068 0.4158 0.4158
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0108 1 1
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.9828 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.4158 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0056 0.2331 0.2331
Schistosoma mansoni aldehyde dehydrogenase 0.0068 0.4158 0.4231
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.9828 1
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.9828 1
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0083 0.6304 0.6415
Trichomonas vaginalis CAMK family protein kinase 0.0106 0.9828 1
Trypanosoma brucei polo-like protein kinase 0.0106 0.9828 0.5
Mycobacterium ulcerans aldehyde dehydrogenase 0.0068 0.4158 0.5
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0068 0.4158 0.4158
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.407 0.2319
Brugia malayi Fibulin-1 precursor 0.0083 0.6304 0.6304
Schistosoma mansoni egf-like domain protein 0.0083 0.6304 0.6415
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0106 0.9828 0.9828

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 0.0054 mM Cytotoxicity in human C8166 cells ChEMBL. 17574419
CC50 (ADMET) = 0.0054 mM Cytotoxicity in human C8166 cells ChEMBL. 17574419
IC50 (binding) = 0.5534 mM Inhibition of HIV1 reverse transcriptase ChEMBL. 17574419
Inhibition (binding) = 86.35 % Inhibition of HIV1 reverse transcriptase at 200 ug/mL ChEMBL. 17574419

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

1 literature reference was collected for this gene.

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