Detailed information for compound 422946

Basic information

Technical information
  • TDR Targets ID: 422946
  • Name: (E)-1-(4-chlorophenyl)-3-(3,4,5-trimethoxyphe nyl)prop-2-en-1-one
  • MW: 332.778 | Formula: C18H17ClO4
  • H donors: 0 H acceptors: 1 LogP: 4.23 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=C/C(=O)c2ccc(cc2)Cl)cc(c1OC)OC
  • InChi: 1S/C18H17ClO4/c1-21-16-10-12(11-17(22-2)18(16)23-3)4-9-15(20)13-5-7-14(19)8-6-13/h4-11H,1-3H3/b9-4+
  • InChiKey: IQAPXEUYWKSSTF-RUDMXATFSA-N  

Network

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Synonyms

  • (E)-1-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)-2-propen-1-one
  • 1-(4-chlorophenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-en-1-one
  • CBMicro_041004
  • ST5308965
  • BIM-0041044.P001
  • ZINC04252530

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 voltage-gated potassium channel 0.0709816 1 1
Echinococcus multilocularis serotonin transporter 0.0235838 0.280602 0.280602
Echinococcus multilocularis potassium voltage gated channel subfamily A 0.0685887 0.963682 0.963682
Treponema pallidum sodium- and chloride- dependent transporter 0.0235838 0.280602 0.5
Onchocerca volvulus 0.0235838 0.280602 0.5
Loa Loa (eye worm) hypothetical protein 0.0235838 0.280602 0.280602
Brugia malayi Sodium:neurotransmitter symporter family protein 0.0235838 0.280602 0.280602
Echinococcus multilocularis potassium voltage gated channel protein 0.0709816 1 1
Echinococcus granulosus serotonin transporter 0.0235838 0.280602 0.280602
Loa Loa (eye worm) hypothetical protein 0.0709816 1 1
Loa Loa (eye worm) hypothetical protein 0.0235838 0.280602 0.280602
Loa Loa (eye worm) norepinephrine transporter 0.0235838 0.280602 0.280602
Echinococcus granulosus potassium voltage gated channel protein 0.0709816 1 1
Brugia malayi Voltage-gated potassium channel, Shaker-family (KCNA, Kv1-like) alpha-subunit 0.0709816 1 1
Echinococcus granulosus potassium voltage gated channel subfamily A 0.0709816 1 1
Loa Loa (eye worm) serotonin transporter b 0.0235838 0.280602 0.280602
Loa Loa (eye worm) hypothetical protein 0.0235838 0.280602 0.280602
Schistosoma mansoni sodium/chloride dependent transporter 0.0235838 0.280602 0.280602
Loa Loa (eye worm) solute carrier family 6 member 4 0.0235838 0.280602 0.280602
Schistosoma mansoni norepinephrine/norepinephrine transporter 0.0235838 0.280602 0.280602
Schistosoma mansoni voltage-gated potassium channel 0.0709816 1 1

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 54 % Growth inhibition of human H460 cells at 10 uM after 24 hrs by propidium iodide assay ChEMBL. 20064725
GI (functional) = 57 % Growth inhibition of human ACHN cells at 10 uM after 24 hrs by propidium iodide assay ChEMBL. 20064725
GI (functional) = 66 % Growth inhibition of human PANC1 cells at 10 uM after 24 hrs by propidium iodide assay ChEMBL. 20064725
GI (functional) = 67 % Growth inhibition of human Calu1 cells at 10 uM after 24 hrs by propidium iodide assay ChEMBL. 20064725
GI (functional) = 92 % Growth inhibition of human HCT116 cells at 10 uM after 24 hrs by propidium iodide assay ChEMBL. 20064725
IC50 (functional) = 4.6 uM Antimalarial activity against chloroquine-sensitive Plasmodium falciparum 3D7 infected in human O+ erythrocytes after 72 hrs by SYBR Green-1 fluorescence based assay ChEMBL. 20863599
IC50 (functional) = 11.5 uM Antimalarial activity against chloroquine-resistant Plasmodium falciparum Dd2 infected in human O+ erythrocytes after 72 hrs by SYBR Green-1 fluorescence based assay ChEMBL. 20863599
Inhibition (functional) Inhibition of Plasmodium falciparum-mediated human hemoglobin degradation at 100 uM ChEMBL. 20863599
Inhibition (functional) = 98 % Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced TNFalpha release at 10 uM preincubated for 30 mins before LPS challenge by ELISA ChEMBL. 20064725
Inhibition (functional) = 100 % Antiinflammatory activity in human THP1 cells assessed as inhibition of LPS-induced IL6 release at 10 uM preincubated for 30 mins before LPS challenge by ELISA ChEMBL. 20064725
IZ (functional) = 0 mm Growth inhibition of Candida albicans Berhaut 62I by agar cup method ChEMBL. 17007965
IZ (functional) = 0 mm Growth inhibition of Candida albicans Berhaut 62I by agar cup method ChEMBL. 17007965
MIC (functional) = 62.5 ug ml-1 Antifungal activity against Candida albicans Berhaut 62I in meat-pepton broth ChEMBL. 17007965
MIC (functional) = 62.5 ug ml-1 Antifungal activity against Candida albicans Berhaut 62I in meat-pepton broth ChEMBL. 17007965
MIC (functional) = 500 ug ml-1 Antifungal activity against Candida albicans Berhaut 62I after 24 hrs ChEMBL. 17007965
MIC (functional) = 500 ug ml-1 Antifungal activity against Candida albicans Berhaut 62I after 24 hrs ChEMBL. 17007965
Ratio IC50 (functional) = 2.5 Resistance index, ratio of IC50 for Plasmodium falciparum Dd2 to IC50 for Plasmodium falciparum 3D7 ChEMBL. 20863599

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 20863599

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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