Detailed information for compound 156984

Basic information

Technical information
  • TDR Targets ID: 156984
  • Name: 2-[4-[(E)-3-(4-iodophenyl)prop-2-enoyl]phenox y]acetic acid
  • MW: 408.187 | Formula: C17H13IO4
  • H donors: 1 H acceptors: 3 LogP: 3.91 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)COc1ccc(cc1)C(=O)/C=C/c1ccc(cc1)I
  • InChi: 1S/C17H13IO4/c18-14-6-1-12(2-7-14)3-10-16(19)13-4-8-15(9-5-13)22-11-17(20)21/h1-10H,11H2,(H,20,21)/b10-3+
  • InChiKey: JBGPUNRDRWVHGJ-XCVCLJGOSA-N  

Network

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Synonyms

  • 2-[4-[(E)-3-(4-iodophenyl)-1-oxoallyl]phenoxy]acetic acid
  • 2-[4-[(E)-3-(4-iodophenyl)prop-2-enoyl]phenoxy]ethanoic acid
  • 2-[4-[(E)-3-(4-iodophenyl)acryloyl]phenoxy]acetic acid
  • 2-[4-[(E)-3-(4-iodophenyl)-1-oxoprop-2-enyl]phenoxy]acetic acid

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
Loa Loa (eye worm) polyprenyl synthetase 0.1186 1 1
Mycobacterium leprae PROBABLE POLYPRENYL-DIPHOSPHATE SYNTHASE GRCC1 (POLYPRENYL PYROPHOSPHATE SYNTHETASE) 0.061 0.2693 0.5
Entamoeba histolytica geranylgeranyl pyrophosphate synthetase, putative 0.061 0.2693 1
Schistosoma mansoni farnesyl pyrophosphate synthase 0.1186 1 1
Mycobacterium ulcerans polyprenyl diphosphate synthetase, GrcC1 0.061 0.2693 0.2693
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.061 0.2693 0.1861
Brugia malayi Polyprenyl synthetase family protein 0.061 0.2693 0.1861
Echinococcus granulosus geranylgeranyl pyrophosphate synthase 0.0478 0.1022 0.1022
Plasmodium vivax geranylgeranyl pyrophosphate synthase 0.1186 1 1
Giardia lamblia Farnesyl diphosphate synthase 0.1186 1 0.5
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1186 1 0.5
Mycobacterium tuberculosis Probable geranylgeranyl pyrophosphate synthetase IdsA2 (ggppsase) (GGPP synthetase) (geranylgeranyl diphosphate synthase) 0.1186 1 1
Trypanosoma cruzi farnesyl pyrophosphate synthase 0.1186 1 1
Trypanosoma brucei farnesyl pyrophosphate synthase 0.1186 1 1
Echinococcus granulosus decaprenyl diphosphate synthase subunit 1 0.061 0.2693 0.2693
Trichomonas vaginalis geranylgeranyl pyrophosphate synthase, putative 0.1186 1 0.5
Leishmania major solanesyl-diphosphate synthase, putative 0.061 0.2693 0.262
Leishmania major farnesyl pyrophosphate synthase 0.1186 1 1
Loa Loa (eye worm) polyprenyl synthetase 0.061 0.2693 0.1861
Trypanosoma cruzi solanesyl-diphosphate synthase 0.061 0.2693 0.1861
Wolbachia endosymbiont of Brugia malayi geranylgeranyl pyrophosphate synthase 0.061 0.2693 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0405 0.0099 0.0099
Trypanosoma cruzi solanesyl-diphosphate synthase, putative 0.061 0.2693 0.1861
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1186 1 1
Echinococcus multilocularis geranylgeranyl pyrophosphate synthase 0.0478 0.1022 0.1022
Echinococcus multilocularis farnesyl pyrophosphate synthase 0.1186 1 1
Schistosoma mansoni geranylgeranyl pyrophosphate synthase 0.0478 0.1022 0.1022
Trichomonas vaginalis geranylgeranyl diphosphate synthase, putative 0.1186 1 0.5
Schistosoma mansoni trans-prenyltransferase 0.061 0.2693 0.2693
Mycobacterium ulcerans geranylgeranyl pyrophosphate synthase 0.1186 1 1
Treponema pallidum octaprenyl-diphosphate synthase 0.0478 0.1022 0.5
Trypanosoma cruzi farnesyl pyrophosphate synthase, putative 0.1186 1 1
Chlamydia trachomatis geranylgeranyl pyrophosphate synthase 0.0397 0 0.5
Echinococcus granulosus sodium channel protein 0.0405 0.0099 0.0099
Entamoeba histolytica geranylgeranyl pyrophosphate synthase, putative 0.061 0.2693 1
Toxoplasma gondii polyprenyl synthetase superfamily protein 0.1186 1 1
Echinococcus granulosus farnesyl pyrophosphate synthase 0.1186 1 1
Leishmania major polyprenyl synthase, putative 0.0478 0.1022 0.0932
Echinococcus multilocularis decaprenyl diphosphate synthase subunit 1 0.061 0.2693 0.2693
Plasmodium falciparum geranylgeranyl pyrophosphate synthase, putative 0.1186 1 1
Echinococcus multilocularis sodium channel protein 0.0405 0.0099 0.0099

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 9 uM Inhibitory activity of the compound against Wt-MCF7 human breast cell line ChEMBL. 12825923
IC50 (functional) = 9 uM Inhibitory activity of the compound against Wt-MCF7 human breast cell line ChEMBL. 12825923
IC50 (functional) = 18 uM Inhibitory activity of the compound against MDA-MB-435 human breast cell line ChEMBL. 12825923
IC50 (functional) = 18 uM Inhibitory activity of the compound against MDA-MB-435 human breast cell line ChEMBL. 12825923
IC50 (functional) = 38 uM Inhibitory activity of the compound against MCF-12A human breast cell line ChEMBL. 12825923
IC50 (functional) = 38 uM Inhibitory activity of the compound against MCF-12A human breast cell line ChEMBL. 12825923
IC50 (functional) = 44 uM Inhibitory activity of the compound against MDA-MB-231 human breast cell line ChEMBL. 12825923
IC50 (functional) = 44 uM Inhibitory activity of the compound against MCF-10A human breast cell line ChEMBL. 12825923
IC50 (functional) = 44 uM Inhibitory activity of the compound against MDA-MB-231 human breast cell line ChEMBL. 12825923
IC50 (functional) = 44 uM Inhibitory activity of the compound against MCF-10A human breast cell line ChEMBL. 12825923

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 12825923

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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