Detailed information for compound 411304

Basic information

Technical information
  • TDR Targets ID: 411304
  • Name: [(E)-1-(3,4-dimethyl-2,5-dioxocyclopent-3-en- 1-ylidene)-3-phenylprop-2-enyl] benzoate
  • MW: 358.387 | Formula: C23H18O4
  • H donors: 0 H acceptors: 3 LogP: 4.68 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)O/C(=C/1\C(=O)C(=C(C1=O)C)C)/C=C/c1ccccc1
  • InChi: 1S/C23H18O4/c1-15-16(2)22(25)20(21(15)24)19(14-13-17-9-5-3-6-10-17)27-23(26)18-11-7-4-8-12-18/h3-14H,1-2H3/b14-13+
  • InChiKey: DSFJJQXIQGHEFK-BUHFOSPRSA-N  

Network

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Synonyms

  • [(E)-1-(3,4-dimethyl-2,5-dioxo-cyclopent-3-en-1-ylidene)-3-phenyl-allyl] benzoate
  • benzoic acid [(E)-1-(3,4-dimethyl-2,5-dioxo-1-cyclopent-3-enylidene)-3-phenylallyl] ester
  • [(E)-1-(3,4-dimethyl-2,5-dioxo-cyclopent-3-en-1-ylidene)-3-phenyl-prop-2-enyl] benzoate
  • benzoic acid [(E)-1-(2,5-diketo-3,4-dimethyl-cyclopent-3-en-1-ylidene)-3-phenyl-allyl] ester
  • [(E)-1-(3,4-dimethyl-2,5-dioxo-1-cyclopent-3-enylidene)-3-phenylprop-2-enyl] benzoate
  • [(E)-1-(3,4-dimethyl-2,5-dioxo-1-cyclopent-3-enylidene)-3-phenyl-prop-2-enyl] benzoate
  • benzoic acid [(E)-1-(3,4-dimethyl-2,5-dioxo-1-cyclopent-3-enylidene)-3-phenylprop-2-enyl] ester
  • benzoic acid [(E)-1-(2,5-diketo-3,4-dimethyl-1-cyclopent-3-enylidene)-3-phenyl-prop-2-enyl] ester

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
Trypanosoma cruzi cytochrome P450, putative 0.0081 0.3642 0.5
Loa Loa (eye worm) hypothetical protein 0.0141 0.7603 0.8354
Schistosoma mansoni voltage-gated potassium channel 0.0032 0.043 0.043
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0032 0.043 0.043
Trypanosoma cruzi cytochrome P450, putative 0.0081 0.3642 0.5
Echinococcus multilocularis voltage gated potassium channel 0.0047 0.1414 0.1145
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0151 0.8312 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0032 0.043 0.043
Loa Loa (eye worm) cytochrome P450 family protein 0.0081 0.3642 0.3741
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0047 0.1414 0.1145
Loa Loa (eye worm) hypothetical protein 0.0047 0.1414 0.1145
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.1414 0.1414
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0151 0.8312 1
Loa Loa (eye worm) CYP4Cod1 0.0081 0.3642 0.3741
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0162 0.9017 1
Brugia malayi Cytochrome P450 family protein 0.0081 0.3642 0.3741
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0162 0.9017 1
Trypanosoma brucei cytochrome P450, putative 0.0081 0.3642 0.5
Brugia malayi Cytochrome P450 family protein 0.0081 0.3642 0.3741
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0047 0.1414 0.1145
Loa Loa (eye worm) hypothetical protein 0.0058 0.2109 0.1955
Loa Loa (eye worm) cytochrome P450 family protein 0.0081 0.3642 0.3741
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0162 0.9017 1
Schistosoma mansoni voltage-gated potassium channel 0.0177 1 1
Echinococcus granulosus voltage gated potassium channel 0.0047 0.1414 0.1145
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.1414 0.1414
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0047 0.1414 0.1145
Leishmania major cytochrome p450-like protein 0.0081 0.3642 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0162 0.9017 1
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0032 0.043 0.043
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0081 0.3642 0.5
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0032 0.043 0.043
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0032 0.043 0.043

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 20 ug ml-1 Antifungal activity against Candida albicans ATCC 90028 ChEMBL. 17181171
IC50 (functional) > 20 ug ml-1 Antifungal activity against Cryptococcus neoformans ATCC 90113 ChEMBL. 17181171
IC50 (functional) > 20 ug ml-1 Antifungal activity against Aspergillus fumigatus ATCC 90906 ChEMBL. 17181171
IC50 (functional) > 20 ug ml-1 Antifungal activity against Candida albicans ATCC 90028 ChEMBL. 17181171
IC50 (functional) > 20 ug ml-1 Antifungal activity against Cryptococcus neoformans ATCC 90113 ChEMBL. 17181171

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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