Detailed information for compound 1624584

Basic information

Technical information
  • TDR Targets ID: 1624584
  • Name: (E)-2-(benzoyl)-3-(3,4,5-trimethoxyphenyl)pro p-2-enenitrile
  • MW: 323.343 | Formula: C19H17NO4
  • H donors: 0 H acceptors: 2 LogP: 3.53 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#C/C(=C\c1cc(OC)c(c(c1)OC)OC)/C(=O)c1ccccc1
  • InChi: 1S/C19H17NO4/c1-22-16-10-13(11-17(23-2)19(16)24-3)9-15(12-20)18(21)14-7-5-4-6-8-14/h4-11H,1-3H3/b15-9+
  • InChiKey: UOUFHXICGIKHAK-OQLLNIDSSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(benzoyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
  • 2-(oxo-phenylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
  • (E)-2-(oxo-phenylmethyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
  • 2-(benzoyl)-3-(3,4,5-trimethoxyphenyl)acrylonitrile
  • (E)-2-(benzoyl)-3-(3,4,5-trimethoxyphenyl)acrylonitrile
  • (E)-2-phenylcarbonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
  • 2-phenylcarbonyl-3-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
  • CBMicro_039058
  • 2-Benzoyl-3-(3,4,5-trimethoxyphenyl)acrylonitrile
  • 3,4,5-Trimethoxy-.alpha.-benzoyl cinnamonitrile
  • AIDS-137847
  • AIDS137847
  • NSC643181
  • NCI60_014646
  • BIM-0039153.P001
  • STK022649
  • ZINC04591119

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 notch 0.0097 0.0002 0.0002
Onchocerca volvulus Dual oxidase homolog 0.0299 0.0337 1
Schistosoma mansoni cell polarity protein 0.0097 0.0002 0.0002
Brugia malayi Sodium/calcium exchanger protein 0.245 0.3905 1
Brugia malayi Animal haem peroxidase family protein 0.0299 0.0337 0.086
Trichomonas vaginalis alpha-L-fucosidase, putative 0.108 0.1633 1
Trichomonas vaginalis conserved hypothetical protein 0.0155 0.0098 0.042
Mycobacterium tuberculosis Probable ionic transporter integral membrane protein ChaA 0.0155 0.0098 0.5
Loa Loa (eye worm) animal heme peroxidase 0.0299 0.0337 0.0336
Giardia lamblia Kinase, PLK 0.0114 0.0031 1
Schistosoma mansoni Pro-neuregulin-4 membrane-bound isoform (Pro-NRG4) [Contains: Neuregulin-4 (NRG-4)] 0.0097 0.0002 0.0002
Brugia malayi serine/threonine-protein kinase plk-2 0.0114 0.0031 0.0074
Schistosoma mansoni hypothetical protein 0.0097 0.0002 0.0002
Brugia malayi Blistered cuticle protein 3 0.0299 0.0337 0.086
Loa Loa (eye worm) hypothetical protein 0.0155 0.0098 0.0096
Trichomonas vaginalis alpha-L-fucosidase, putative 0.108 0.1633 1
Loa Loa (eye worm) hypothetical protein 0.0299 0.0337 0.0336
Echinococcus multilocularis sodium:potassium:calcium exchanger 6 0.0155 0.0098 0.0096
Schistosoma mansoni sodium/calcium exchanger 0.6126 1 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0137 0.0068 0.0067
Schistosoma mansoni slit 0.0097 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0299 0.0337 0.0336
Onchocerca volvulus Sodium\/potassium\/calcium exchanger 0.0155 0.0098 0.2864
Echinococcus granulosus peroxidasin 0.0299 0.0337 0.0336
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0155 0.0098 0.0098
Brugia malayi K+-dependent Na+/Ca+ exchanger related-protein 0.0155 0.0098 0.0246
Schistosoma mansoni hypothetical protein 0.0097 0.0002 0.0002
Treponema pallidum hypothetical protein 0.0155 0.0098 0.5
Schistosoma mansoni lipoxygenase 0.0137 0.0068 0.0068
Brugia malayi Animal haem peroxidase family protein 0.0299 0.0337 0.086
Schistosoma mansoni notch 0.0097 0.0002 0.0002
Schistosoma mansoni notch 0.0097 0.0002 0.0002
Trichomonas vaginalis conserved hypothetical protein 0.0155 0.0098 0.042
Onchocerca volvulus Peroxidase homolog 0.0299 0.0337 1
Brugia malayi Animal haem peroxidase family protein 0.0299 0.0337 0.086
Onchocerca volvulus Serine\/threonine kinase homolog 0.0114 0.0031 0.0861
Toxoplasma gondii manganese resistance 1 protein, putative 0.0155 0.0098 1
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0114 0.0031 0.0029
Schistosoma mansoni na/ca exchanger 0.0155 0.0098 0.0098
Loa Loa (eye worm) hypothetical protein 0.0155 0.0098 0.0096
Plasmodium falciparum cation/H+ antiporter 0.0155 0.0098 0.5
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0137 0.0068 0.0067
Schistosoma mansoni hypothetical protein 0.0097 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0299 0.0337 0.0336
Loa Loa (eye worm) hypothetical protein 0.245 0.3905 0.3904
Entamoeba histolytica sodium/calcium exchanger protein, putative 0.0155 0.0098 1
Loa Loa (eye worm) hypothetical protein 0.0299 0.0337 0.0336
Onchocerca volvulus Peroxidase homolog 0.0299 0.0337 1
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0031 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0031 0.0031
Loa Loa (eye worm) hypothetical protein 0.0299 0.0337 0.0336
Loa Loa (eye worm) hypothetical protein 0.0299 0.0337 0.0336
Loa Loa (eye worm) Na/Ca eXchangers family member 0.0155 0.0098 0.0096
Echinococcus multilocularis peroxidasin 0.0299 0.0337 0.0336
Onchocerca volvulus Chorion peroxidase homolog 0.0299 0.0337 1
Schistosoma mansoni notch 0.0097 0.0002 0.0002
Echinococcus multilocularis sodium:potassium:calcium exchanger 0.0155 0.0098 0.0096
Onchocerca volvulus Peroxidasin homolog 0.0299 0.0337 1
Loa Loa (eye worm) hypothetical protein 0.0299 0.0337 0.0336
Loa Loa (eye worm) hypothetical protein 0.0299 0.0337 0.0336
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0114 0.0031 0.5
Loa Loa (eye worm) hypothetical protein 0.0299 0.0337 0.0336
Onchocerca volvulus 0.0299 0.0337 1
Schistosoma mansoni hypothetical protein 0.0097 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0299 0.0337 0.0336
Trypanosoma brucei polo-like protein kinase 0.0114 0.0031 0.5
Plasmodium vivax cation/H+ antiporter, putative 0.0155 0.0098 0.5
Brugia malayi Na/Ca eXchangers family member (ncx-4) 0.0155 0.0098 0.0246
Brugia malayi hypothetical protein 0.0299 0.0337 0.086
Onchocerca volvulus 0.0299 0.0337 1
Echinococcus multilocularis sodium calcium exchanger 0.6126 1 1
Brugia malayi Animal haem peroxidase family protein 0.0299 0.0337 0.086
Brugia malayi Animal haem peroxidase family protein 0.0299 0.0337 0.086
Schistosoma mansoni hypothetical protein 0.0097 0.0002 0.0002
Schistosoma mansoni peroxidasin 0.0299 0.0337 0.0337
Schistosoma mansoni peroxidasin 0.0299 0.0337 0.0337
Loa Loa (eye worm) animal heme peroxidase 0.0299 0.0337 0.0336
Schistosoma mansoni notch 0.0097 0.0002 0.0002
Mycobacterium leprae Probable ionic transporter integral membrane protein ChaA 0.0155 0.0098 0.5
Onchocerca volvulus Peroxidasin homolog 0.0299 0.0337 1
Trichomonas vaginalis conserved hypothetical protein 0.0155 0.0098 0.042
Loa Loa (eye worm) animal heme peroxidase 0.0299 0.0337 0.0336
Loa Loa (eye worm) hypothetical protein 0.0299 0.0337 0.0336
Schistosoma mansoni potassium-dependent sodium-calcium exchanger 3 4 0.0155 0.0098 0.0098
Schistosoma mansoni hypothetical protein 0.0155 0.0098 0.0098
Trypanosoma cruzi polo-like protein kinase, putative 0.0114 0.0031 0.5
Echinococcus granulosus sodium:potassium:calcium exchanger 0.0155 0.0098 0.0096
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0114 0.0031 0.0029
Loa Loa (eye worm) hypothetical protein 0.0299 0.0337 0.0336
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0114 0.0031 0.0029
Loa Loa (eye worm) blistered cuticle protein 3 0.0299 0.0337 0.0336
Schistosoma mansoni notch 0.0097 0.0002 0.0002
Brugia malayi Peroxidasin 0.0299 0.0337 0.086
Schistosoma mansoni laminin gamma-3 chain 0.0097 0.0002 0.0002
Onchocerca volvulus 0.0299 0.0337 1
Loa Loa (eye worm) animal heme peroxidase 0.0299 0.0337 0.0336
Loa Loa (eye worm) hypothetical protein 0.0299 0.0337 0.0336
Loa Loa (eye worm) hypothetical protein 0.0299 0.0337 0.0336
Loa Loa (eye worm) solute carrier family 8 0.6126 1 1
Schistosoma mansoni hypothetical protein 0.0097 0.0002 0.0002
Schistosoma mansoni hypothetical protein 0.0097 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0155 0.0098 0.0096
Echinococcus granulosus sodium:potassium:calcium exchanger 6 0.0155 0.0098 0.0096
Schistosoma mansoni septate junction protein 0.0097 0.0002 0.0002

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.079 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HOP-92 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SN12C Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the ACHN Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the NCI-H23 Non-Small Cell Lung cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the UO-31 Renal cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the HL-60(TB) Leukemia cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SF-539 Central Nervous System cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the SK-MEL-5 Melanoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
GI50 (functional) -4 PUBCHEM_BIOASSAY: NCI human tumor cell line growth inhibition assay. Data for the MALME-3M Melanoma cell line. (Class of assay: confirmatory) 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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