Detailed information for compound 154509

Basic information

Technical information
  • TDR Targets ID: 154509
  • Name: (E)-3-phenyl-1-(1H-pyrrol-2-yl)prop-2-en-1-on e
  • MW: 197.233 | Formula: C13H11NO
  • H donors: 1 H acceptors: 1 LogP: 2.81 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc[nH]1)/C=C/c1ccccc1
  • InChi: 1S/C13H11NO/c15-13(12-7-4-10-14-12)9-8-11-5-2-1-3-6-11/h1-10,14H/b9-8+
  • InChiKey: GLNFFMZPELBRRR-CMDGGOBGSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (E)-3-phenyl-1-(1H-pyrrol-2-yl)-2-propen-1-one
  • 3-phenyl-1-(1H-pyrrol-2-yl)prop-2-en-1-one

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 0.005 0.2261 0.337
Brugia malayi MH2 domain containing protein 0.0115 0.6708 1
Schistosoma mansoni zinc finger protein 0.0019 0.0169 0.0169
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0022 0.0368 0.0368
Trichomonas vaginalis CMGC family protein kinase 0.0043 0.1813 0.0539
Schistosoma mansoni bromodomain containing protein 0.0062 0.3098 0.3098
Echinococcus multilocularis expressed conserved protein 0.0089 0.4939 0.4939
Giardia lamblia Methionine aminopeptidase 0.0089 0.4921 1
Schistosoma mansoni methionyl aminopeptidase 2 (M24 family) 0.0089 0.4921 0.4921
Schistosoma mansoni serine/threonine protein kinase 0.0043 0.1813 0.1813
Brugia malayi cell division control protein 2 homolog 0.0043 0.1813 0.2081
Echinococcus granulosus cyclin dependent kinase 5 0.0043 0.1813 0.1813
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0089 0.4921 1
Brugia malayi initiation factor 2-associated protein. 0.0089 0.4921 0.7109
Echinococcus multilocularis sterol regulatory element binding protein 0.0041 0.1636 0.1636
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0043 0.1813 0.2702
Echinococcus granulosus expressed conserved protein 0.0089 0.4939 0.4939
Echinococcus multilocularis protein dispatched 1 0.0047 0.2028 0.2028
Echinococcus granulosus fetal alzheimer antigen falz 0.0022 0.0368 0.0368
Loa Loa (eye worm) transcription factor SMAD2 0.0115 0.6708 1
Loa Loa (eye worm) PHD-finger family protein 0.002 0.024 0.0358
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0089 0.4921 1
Onchocerca volvulus Methionine aminopeptidase 2 homolog 0.0089 0.4921 0.5
Loa Loa (eye worm) CMGC/CDK/CDC2 protein kinase 0.0043 0.1813 0.2702
Schistosoma mansoni hypothetical protein 0.002 0.024 0.024
Echinococcus multilocularis cyclin dependent kinase 1 0.0043 0.1813 0.1813
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0095 0.5331 1
Schistosoma mansoni hypothetical protein 0.0039 0.1535 0.1535
Loa Loa (eye worm) hypothetical protein 0.0095 0.5331 0.7948
Trichomonas vaginalis CMGC family protein kinase 0.0043 0.1813 0.0539
Echinococcus granulosus Niemann Pick C1 protein 0.0095 0.5331 0.5331
Loa Loa (eye worm) initiation factor 2-associated protein 0.0089 0.4921 0.7336
Brugia malayi Bromodomain containing protein 0.0038 0.1424 0.1451
Schistosoma mansoni serine/threonine protein kinase 0.0043 0.1813 0.1813
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0041 0.1636 0.2438
Schistosoma mansoni hypothetical protein 0.0164 1 1
Schistosoma mansoni hypothetical protein 0.0039 0.1535 0.1535
Schistosoma mansoni hypothetical protein 0.0039 0.1535 0.1535
Echinococcus granulosus Niemann Pick C1 protein 0.0136 0.811 0.811
Brugia malayi Bromodomain containing protein 0.0074 0.3883 0.543
Schistosoma mansoni hypothetical protein 0.0039 0.1535 0.1535
Echinococcus multilocularis cyclin dependent kinase 5 0.0043 0.1813 0.1813
Echinococcus multilocularis cyclin dependent kinase 1 0.0043 0.1813 0.1813
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0089 0.4921 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0022 0.0368 0.0368
Loa Loa (eye worm) MH2 domain-containing protein 0.0115 0.6708 1
Schistosoma mansoni hypothetical protein 0.0164 1 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0059 0.2858 0.2858
Echinococcus multilocularis protein patched 0.0041 0.1636 0.1636
Plasmodium falciparum methionine aminopeptidase 2 0.0089 0.4921 1
Loa Loa (eye worm) hypothetical protein 0.007 0.3596 0.5361
Brugia malayi CHE-14 protein 0.0041 0.1636 0.1794
Entamoeba histolytica methionine aminopeptidase, putative 0.0089 0.4921 0.8834
Echinococcus multilocularis zinc finger protein 0.0019 0.0169 0.0169
Loa Loa (eye worm) bromodomain containing protein 0.0017 0.0041 0.0061
Echinococcus multilocularis cyclin dependent kinase 0.0043 0.1813 0.1813
Echinococcus granulosus zinc finger protein 0.0019 0.0169 0.0169
Echinococcus granulosus cyclin dependent kinase 1 0.0043 0.1813 0.1813
Trypanosoma brucei methionine aminopeptidase 2, putative 0.0089 0.4921 1
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0097 0.5431 0.5431
Echinococcus granulosus cyclin dependent kinase 0.0043 0.1813 0.1813
Toxoplasma gondii methionine aminopeptidase 2, putative 0.0089 0.4921 1
Schistosoma mansoni patched 1 0.0041 0.1636 0.1636
Trichomonas vaginalis CMGC family protein kinase 0.0043 0.1813 0.0539
Brugia malayi Niemann-Pick C1 protein precursor 0.0095 0.5331 0.7773
Loa Loa (eye worm) hypothetical protein 0.0038 0.1428 0.2129
Plasmodium vivax methionine aminopeptidase 2, putative 0.0089 0.4921 1
Loa Loa (eye worm) CMGC/CDK/CDK5 protein kinase 0.0043 0.1813 0.2702
Echinococcus granulosus 5'partial|cyclin dependent kinase 1 0.0043 0.1813 0.1813
Echinococcus multilocularis methionyl aminopeptidase 2 0.0089 0.4921 0.4921
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0089 0.4921 1
Loa Loa (eye worm) hypothetical protein 0.004 0.1587 0.2366
Loa Loa (eye worm) hypothetical protein 0.0043 0.1781 0.2655
Echinococcus granulosus Protein patched homolog 1 0.0041 0.1636 0.1636
Echinococcus granulosus sterol regulatory element binding protein 0.0041 0.1636 0.1636
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0059 0.2858 0.2858
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24 0.0089 0.4921 1
Trichomonas vaginalis Clan MG, familly M24, aminopeptidase P-like metallopeptidase 0.0089 0.4921 1
Loa Loa (eye worm) hypothetical protein 0.0042 0.1715 0.2557
Echinococcus multilocularis geminin 0.0164 1 1
Trypanosoma brucei metallo-peptidase, Clan MG, Family M24 0.0089 0.4921 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.1636 0.2438
Brugia malayi Protein kinase domain containing protein 0.0043 0.1813 0.2081
Echinococcus multilocularis Niemann Pick C1 protein 0.0095 0.5331 0.5331
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.1265 0.1265
Leishmania major methionine aminopeptidase 2, putative 0.0089 0.4921 1
Echinococcus multilocularis Niemann Pick C1 protein 0.0136 0.811 0.811
Echinococcus granulosus methionyl aminopeptidase 2 0.0089 0.4921 0.4921
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.1265 0.1265

Activities

Activity type Activity value Assay description Source Reference
GI (functional) = 23 % Cytotoxicity against Homo sapiens (human) Hep2 cells assessed as cell growth inhibition at 1 x 10'-5 M after 48 hr by SRB assay ChEMBL. No 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) = 15 uM Inhibitory activity of the compound against MDA-MB-435 human breast cell line ChEMBL. 12825923
IC50 (functional) = 15 uM Inhibitory activity of the compound against MDA-MB-231 human breast cell line ChEMBL. 12825923
IC50 (functional) = 15 uM Inhibitory activity of the compound against MDA-MB-435 human breast cell line ChEMBL. 12825923
IC50 (functional) = 15 uM Inhibitory activity of the compound against MDA-MB-231 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) = 63 uM Inhibitory activity of the compound against MCF-10A human breast cell line ChEMBL. 12825923
IC50 (functional) = 63 uM Inhibitory activity of the compound against MCF-10A human breast cell line ChEMBL. 12825923
IZ (functional) = 7 mm Antimicrobial activity against Candida albicans at 10 ug/disk by disk diffusion method ChEMBL. No reference
IZ (functional) = 7 mm Antimicrobial activity against Escherichia coli at 30 ug/disk by disk diffusion method ChEMBL. No reference
MIC (functional) = 10 ug ml-1 Antimicrobial activity against Escherichia coli by disk diffusion method ChEMBL. No reference
MIC (functional) = 500 ug ml-1 Antibacterial activity against Escherichia coli MTCC 82 after 24 hr by serial tube dilution method ChEMBL. No reference

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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