Detailed information for compound 1441389

Basic information

Technical information
  • TDR Targets ID: 1441389
  • Name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4- (2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl ]ethanone
  • MW: 427.477 | Formula: C20H21N5O4S
  • H donors: 0 H acceptors: 4 LogP: 1.76 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1n1cnnc1SCC(=O)N1CCN(CC1)C(=O)c1ccco1
  • InChi: 1S/C20H21N5O4S/c1-28-16-6-3-2-5-15(16)25-14-21-22-20(25)30-13-18(26)23-8-10-24(11-9-23)19(27)17-7-4-12-29-17/h2-7,12,14H,8-11,13H2,1H3
  • InChiKey: MVGFFTGYGMBLIS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(2-furyl-oxomethyl)-1-piperazinyl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]thio]ethanone
  • 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]thio]ethanone
  • 1-(4-furan-2-ylcarbonylpiperazin-1-yl)-2-[[4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
  • T5291724
  • MLS000770766
  • SMR000343956

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Toxoplasma gondii aldehyde dehydrogenase 0.0066 0.04 1
Loa Loa (eye worm) hypothetical protein 0.0163 0.173 0.173
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0066 0.04 0.0317
Loa Loa (eye worm) hypothetical protein 0.0043 0.0086 0.0086
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0066 0.04 1
Echinococcus multilocularis muscleblind protein 0.0163 0.173 0.1659
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.04 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0086 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0096 0.0096
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0096 0.0096
Brugia malayi beta-lactamase family protein 0.0043 0.0086 0.0086
Echinococcus granulosus geminin 0.0205 0.2301 0.2234
Schistosoma mansoni alpha-glucosidase 0.0135 0.135 0.135
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.1652 0.1579
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0096 0.0096
Loa Loa (eye worm) beta-lactamase 0.0043 0.0086 0.0086
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0086 0.5
Mycobacterium leprae Probable lipase LipE 0.0043 0.0086 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0054 0.0237 0.0237
Echinococcus multilocularis lysosomal alpha glucosidase 0.0157 0.1652 0.1579
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0096 0.0096
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.04 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0157 0.1652 0.1652
Loa Loa (eye worm) hypothetical protein 0.0043 0.0086 0.0086
Loa Loa (eye worm) hypothetical protein 0.0054 0.0237 0.0237
Schistosoma mansoni hypothetical protein 0.0765 1 1
Echinococcus multilocularis protein will die slowly 0.0765 1 1
Brugia malayi beta-lactamase family protein 0.0043 0.0086 0.0086
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0086 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0096 0.001
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0086 0.0086
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0086 0.0086
Brugia malayi Muscleblind-like protein 0.0163 0.173 0.173
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0086 0.0086
Loa Loa (eye worm) hypothetical protein 0.0163 0.173 0.173
Loa Loa (eye worm) hypothetical protein 0.0043 0.0086 0.0086
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.3306 1
Onchocerca volvulus 0.0091 0.074 0.0659
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0096 0.0096
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0086 0.5
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.04 0.04
Brugia malayi beta-lactamase 0.0043 0.0086 0.0086
Echinococcus granulosus lysosomal alpha glucosidase 0.0157 0.1652 0.1579
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0096 0.001
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0157 0.1652 0.1652
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0066 0.04 0.0317
Echinococcus multilocularis geminin 0.0205 0.2301 0.2234
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0086 0.0086
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0054 0.0237 0.0237
Echinococcus granulosus protein will die slowly 0.0765 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0054 0.0237 0.0237
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0096 0.001
Schistosoma mansoni alpha-glucosidase 0.0135 0.135 0.135
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0066 0.04 0.0975
Trichomonas vaginalis WD repeat domain, putative 0.0765 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0096 0.001
Loa Loa (eye worm) hypothetical protein 0.0043 0.0086 0.0086
Schistosoma mansoni aldehyde dehydrogenase 0.0066 0.04 0.04
Onchocerca volvulus 0.0765 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0086 0.0086
Schistosoma mansoni hypothetical protein 0.0205 0.2301 0.2301
Loa Loa (eye worm) WD40 repeat protein 0.0765 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0086 0.0086
Echinococcus multilocularis muscleblind protein 1 0.0163 0.173 0.1659
Mycobacterium ulcerans aldehyde dehydrogenase 0.0066 0.04 1
Echinococcus granulosus muscleblind protein 0.0163 0.173 0.1659
Schistosoma mansoni hypothetical protein 0.0205 0.2301 0.2301
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0086 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.13 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 10 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 35.4813 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) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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