Detailed information for compound 1647091

Basic information

Technical information
  • TDR Targets ID: 1647091
  • Name: (E)-3-chloro-3-(3,4-dimethoxyphenyl)-2-(4-met hoxyphenyl)prop-2-enal
  • MW: 332.778 | Formula: C18H17ClO4
  • H donors: 0 H acceptors: 1 LogP: 3.78 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)/C(=C(/c1ccc(c(c1)OC)OC)\Cl)/C=O
  • InChi: 1S/C18H17ClO4/c1-21-14-7-4-12(5-8-14)15(11-20)18(19)13-6-9-16(22-2)17(10-13)23-3/h4-11H,1-3H3/b18-15-
  • InChiKey: FZIJEPNWFRYEPN-SDXDJHTJSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-chloro-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)prop-2-enal
  • (E)-3-chloro-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acrolein
  • 3-chloro-3-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)acrolein
  • NCI60_005443
  • NSC618115

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) hypothetical protein 0.0059 0.0497 0.1335
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0071 0.019
Plasmodium vivax importin-beta 2, putative 0.0034 0.0234 1
Echinococcus granulosus GTP binding nuclear protein Ran 0.0025 0.0139 0.0139
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0071 0.0407
Loa Loa (eye worm) hypothetical protein 0.0175 0.1741 0.4678
Brugia malayi Muscleblind-like protein 0.0175 0.1741 1
Brugia malayi RNA, U transporter 1 0.0096 0.0898 0.5162
Schistosoma mansoni hypothetical protein 0.0019 0.0071 0.0071
Echinococcus multilocularis snurportin 1 0.0362 0.3721 0.3721
Echinococcus multilocularis microsomal glutathione S transferase 3 0.0952 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Schistosoma mansoni microsomal glutathione s-transferase 0.0952 1 1
Schistosoma mansoni hypothetical protein 0.0362 0.3721 0.3721
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0025 0.0139 0.0373
Schistosoma mansoni membrane associated proteins in eicosanoid and glutathione metabolism family member 0.0952 1 1
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0234 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0071 0.0071
Trichomonas vaginalis importin beta-1, putative 0.0027 0.0166 1
Brugia malayi latrophilin 2 splice variant baaae 0.004 0.03 0.1721
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0025 0.0139 0.0139
Loa Loa (eye worm) hypothetical protein 0.004 0.03 0.0805
Schistosoma mansoni ran 0.0025 0.0139 0.0139
Toxoplasma gondii HEAT repeat-containing protein 0.0034 0.0234 0.0096
Schistosoma mansoni hypothetical protein 0.0019 0.0071 0.0071
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0071 0.0407
Trypanosoma brucei importin beta-1 subunit, putative 0.0034 0.0234 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0166 1
Toxoplasma gondii MAPEG family protein 0.0952 1 1
Echinococcus multilocularis importin subunit beta 1 0.0034 0.0234 0.0234
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0071 0.0071
Echinococcus multilocularis muscleblind protein 0.0175 0.1741 0.1741
Echinococcus multilocularis GPCR, family 2 0.0019 0.0071 0.0071
Entamoeba histolytica hypothetical protein 0.0027 0.0166 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0059 0.0497 0.2854
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0362 0.3721 1
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0025 0.0139 0.5
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0027 0.0166 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0059 0.0497 0.2854
Schistosoma mansoni hypothetical protein 0.0019 0.0071 0.0071
Loa Loa (eye worm) hypothetical protein 0.0175 0.1741 0.4678
Plasmodium falciparum importin beta, putative 0.0034 0.0234 1
Schistosoma mansoni ran 0.0025 0.0139 0.0139
Brugia malayi Importin beta-1 subunit 0.0034 0.0234 0.1345
Loa Loa (eye worm) hypothetical protein 0.0019 0.0071 0.019
Schistosoma mansoni hypothetical protein 0.004 0.03 0.03
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0025 0.0139 0.0798
Echinococcus granulosus GPCR family 2 0.0019 0.0071 0.0071
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0071 0.0071
Onchocerca volvulus 0.0012 0 0.5
Leishmania major importin beta-1 subunit, putative 0.0027 0.0166 1
Trypanosoma cruzi importin beta-1 subunit, putative 0.0027 0.0166 1
Echinococcus multilocularis muscleblind protein 1 0.0175 0.1741 0.1741
Echinococcus granulosus muscleblind protein 0.0175 0.1741 0.1741
Loa Loa (eye worm) hypothetical protein 0.0034 0.0234 0.0629
Schistosoma mansoni hypothetical protein 0.0019 0.0071 0.0071
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0059 0.0497 0.1335
Schistosoma mansoni importin beta-1 0.0034 0.0234 0.0234
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0071 0.0071
Echinococcus granulosus importin subunit beta 1 0.0034 0.0234 0.0234
Echinococcus granulosus snurportin 1 0.0362 0.3721 0.3721

Activities

Activity type Activity value Assay description Source Reference
GI50 (functional) -4.62 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) -4.242 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 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 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 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 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 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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