Detailed information for compound 907880

Basic information

Technical information
  • TDR Targets ID: 907880
  • Name: (5Z)-5-[(3-bromophenyl)methylidene]-2-pyrroli din-1-yl-1,3-thiazol-4-one
  • MW: 337.235 | Formula: C14H13BrN2OS
  • H donors: 0 H acceptors: 1 LogP: 3.63 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Brc1cccc(c1)/C=C/1\SC(=NC1=O)N1CCCC1
  • InChi: 1S/C14H13BrN2OS/c15-11-5-3-4-10(8-11)9-12-13(18)16-14(19-12)17-6-1-2-7-17/h3-5,8-9H,1-2,6-7H2/b12-9-
  • InChiKey: GPFYMPXJAKGHIU-XFXZXTDPSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (5Z)-5-[(3-bromophenyl)methylene]-2-pyrrolidin-1-yl-thiazol-4-one
  • (5Z)-5-[(3-bromophenyl)methylene]-2-1-pyrrolidinyl-4-thiazolone
  • (5Z)-5-(3-bromobenzylidene)-2-pyrrolidin-1-yl-thiazol-4-one
  • BIM-0012172.P001
  • 5-(3-bromobenzylidene)-2-(1-pyrrolidinyl)-1,3-thiazol-4(5H)-one
  • MLS000533452
  • SMR000140890
  • ZINC00064007

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens huntingtin Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Onchocerca volvulus Huntingtin homolog Get druggable targets OG5_132837 All targets in OG5_132837
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Brugia malayi hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132837 All targets in OG5_132837
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0828 0.0828
Onchocerca volvulus Fxna peptidase homolog 0.0284 0.337 0.4464
Loa Loa (eye worm) leucyl aminopeptidase 0.0284 0.337 0.4691
Trichomonas vaginalis Clan MH, family M28, aminopeptidase S-like metallopeptidase 0.0284 0.337 1
Schistosoma mansoni nicalin (M28 family) 0.0284 0.337 0.337
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0069 0.0026
Mycobacterium ulcerans lipoprotein aminopeptidase LpqL 0.0284 0.337 0.5
Echinococcus granulosus glutaminyl peptide cyclotransferase 0.0593 0.7104 0.7091
Onchocerca volvulus Huntingtin homolog 0.0148 0.1726 0.2027
Trypanosoma cruzi glutaminyl cyclase, putative 0.0284 0.337 1
Echinococcus multilocularis glutaminyl peptide cyclotransferase 0.0593 0.7104 0.7091
Onchocerca volvulus 0.0284 0.337 0.4464
Brugia malayi leucyl aminopeptidase 0.0284 0.337 0.4693
Brugia malayi FXNA 0.0284 0.337 0.4693
Plasmodium vivax ataxin-2 like protein, putative 0.003 0.0307 0.5
Onchocerca volvulus Fxna peptidase homolog 0.0284 0.337 0.4464
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.0044 0.0044
Mycobacterium tuberculosis Conserved protein 0.0284 0.337 0.5
Loa Loa (eye worm) hypothetical protein 0.0284 0.337 0.4691
Brugia malayi Peptidase family M28 containing protein 0.0593 0.7104 1
Trichomonas vaginalis conserved hypothetical protein 0.0284 0.337 1
Loa Loa (eye worm) hypothetical protein 0.0148 0.1726 0.2355
Loa Loa (eye worm) hypothetical protein 0.0593 0.7104 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0307 0.5
Schistosoma mansoni glutaminyl cyclase (M28 family) 0.0593 0.7104 0.7104
Brugia malayi hypothetical protein 0.003 0.0307 0.0341
Loa Loa (eye worm) hypothetical protein 0.018 0.2118 0.2912
Loa Loa (eye worm) hypothetical protein 0.0284 0.337 0.4691
Leishmania major glutaminyl cyclase, putative 0.0284 0.337 1
Brugia malayi CXXC zinc finger family protein 0.0035 0.0359 0.0413
Mycobacterium ulcerans hypothetical protein 0.0284 0.337 0.5
Loa Loa (eye worm) hypothetical protein 0.0284 0.337 0.4691
Echinococcus granulosus cpg binding protein 0.0037 0.0382 0.034
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0014 0.0105 0.0061
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0069 0.0026
Trypanosoma brucei glutaminyl cyclase, putative 0.0284 0.337 1
Schistosoma mansoni cpg binding protein 0.0037 0.0382 0.0382
Mycobacterium tuberculosis Probable lipoprotein aminopeptidase LpqL 0.0284 0.337 0.5
Loa Loa (eye worm) hypothetical protein 0.003 0.0307 0.0338
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.003 0.0307 0.5
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0733 0.139
Trichomonas vaginalis conserved hypothetical protein 0.0284 0.337 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0014 0.0105 0.0061
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0284 0.337 0.334
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0284 0.337 0.334
Echinococcus granulosus endoplasmic reticulum metallopeptidase 1 0.0284 0.337 0.334
Loa Loa (eye worm) hypothetical protein 0.018 0.2118 0.2912
Trypanosoma cruzi glutaminyl cyclase, putative 0.0284 0.337 1
Schistosoma mansoni Fxna peptidase (M28 family) 0.0284 0.337 0.337
Toxoplasma gondii hypothetical protein 0.0284 0.337 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0359 0.0411
Onchocerca volvulus Glutaminyl cyclase homolog 0.0593 0.7104 1
Echinococcus multilocularis muscleblind protein 0.018 0.2118 0.2083
Toxoplasma gondii peptidase, M28 family protein 0.0284 0.337 1
Onchocerca volvulus Fxna peptidase homolog 0.0284 0.337 0.4464
Leishmania major hypothetical protein, conserved 0.0284 0.337 1
Brugia malayi hypothetical protein 0.0148 0.1726 0.2357
Schistosoma mansoni cpg binding protein 0.0035 0.0359 0.0359
Echinococcus multilocularis muscleblind protein 1 0.018 0.2118 0.2083
Brugia malayi Muscleblind-like protein 0.018 0.2118 0.2913
Loa Loa (eye worm) hypothetical protein 0.0148 0.1726 0.2355
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Schistosoma mansoni hypothetical protein 0.0014 0.0105 0.0105
Brugia malayi hypothetical protein 0.002 0.0177 0.0155
Echinococcus multilocularis cpg binding protein 0.0037 0.0382 0.034
Echinococcus multilocularis n acetylated alpha linked acidic dipeptidase 2 0.0284 0.337 0.334
Brugia malayi nicalin 0.0284 0.337 0.4693
Schistosoma mansoni glutaminyl-peptide cyclotransferase-related 0.0284 0.337 0.337
Echinococcus multilocularis endoplasmic reticulum metallopeptidase 1 0.0284 0.337 0.334
Echinococcus granulosus muscleblind protein 0.018 0.2118 0.2083
Trichomonas vaginalis conserved hypothetical protein 0.0284 0.337 1
Schistosoma mansoni NAALADASE L peptidase (M28 family) 0.0284 0.337 0.337
Schistosoma mansoni cpg binding protein 0.0037 0.0382 0.0382
Loa Loa (eye worm) hypothetical protein 0.0284 0.337 0.4691
Onchocerca volvulus Huntingtin homolog 0.0148 0.1726 0.2027

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.1 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 8.9125 um PUBCHEM_BIOASSAY: qHTS Multiplex Assay to Identify Dual Action Probes in a Cell Model of Huntington: Aggregate Formation (GFP). (Class of assay: confirmatory) [Related pubchem assays: 1482, 1471 ] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.6891 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (binding) = 12.5893 um PUBCHEM_BIOASSAY: qHTS for Inhibitors of Tau Fibril Formation, Thioflavin T Binding. (Class of assay: confirmatory) [Related pubchem assays: 596 ] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (binding) 15.8489 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] ChEMBL. No reference
Potency (functional) 22.3872 uM PubChem BioAssay. qHTS of Nrf2 Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 37.933 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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