Detailed information for compound 1440028

Basic information

Technical information
  • TDR Targets ID: 1440028
  • Name: 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7- methoxy-4-methyl-[1,2,4]triazolo[4,5-a]quinol in-1-yl)sulfanyl]ethanone
  • MW: 465.525 | Formula: C23H23N5O4S
  • H donors: 0 H acceptors: 4 LogP: 3.55 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)cc(c1n2c(SCC(=O)N2CCN(CC2)C(=O)c2ccco2)nn1)C
  • InChi: 1S/C23H23N5O4S/c1-15-12-16-13-17(31-2)5-6-18(16)28-21(15)24-25-23(28)33-14-20(29)26-7-9-27(10-8-26)22(30)19-4-3-11-32-19/h3-6,11-13H,7-10,14H2,1-2H3
  • InChiKey: VRBKTQGBHYSIMP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[4-(2-furyl-oxomethyl)-1-piperazinyl]-2-[(7-methoxy-4-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)thio]ethanone
  • 1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-[(7-methoxy-4-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)thio]ethanone
  • 1-(4-furan-2-ylcarbonylpiperazin-1-yl)-2-[(7-methoxy-4-methyl-[1,2,4]triazolo[4,5-a]quinolin-1-yl)sulfanyl]ethanone
  • ZINC00928531
  • Oprea1_609086
  • MLS000888691
  • Oprea1_049878
  • ASN 04371747
  • 1-[4-(Furan-2-carbonyl)-piperazin-1-yl]-2-(7-methoxy-4-methyl-[1,2,4]triazolo[4,3-a]quinolin-1-ylsulfanyl)-ethanone
  • MLS000071785
  • SMR000003253

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens microtubule-associated protein tau Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K04380 microtubule-associated protein tau, putative Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis microtubule associated protein 2 Get druggable targets OG5_133504 All targets in OG5_133504
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni microtubule-associated protein tau Get druggable targets OG5_133504 All targets in OG5_133504
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis acetylcholinesterase 0.0273 0.2797 0.2797
Echinococcus multilocularis carboxylesterase 5A 0.0273 0.2797 0.2797
Echinococcus multilocularis acetylcholinesterase 0.0273 0.2797 0.2797
Loa Loa (eye worm) acetylcholinesterase 1 0.0273 0.2797 1
Echinococcus multilocularis microtubule associated protein 2 0.0833 1 1
Echinococcus granulosus carboxylesterase 5A 0.0273 0.2797 0.2797
Echinococcus granulosus acetylcholinesterase 0.0273 0.2797 0.2797
Brugia malayi Carboxylesterase family protein 0.0273 0.2797 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.286 0.5
Loa Loa (eye worm) carboxylesterase 0.0273 0.2797 1
Brugia malayi Carboxylesterase family protein 0.0273 0.2797 1
Schistosoma mansoni microtubule-associated protein tau 0.0833 1 1
Echinococcus granulosus acetylcholinesterase 0.0273 0.2797 0.2797
Loa Loa (eye worm) hypothetical protein 0.0273 0.2797 1
Loa Loa (eye worm) hypothetical protein 0.0273 0.2797 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0273 0.2797 0.2797

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.4467 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) 7.0795 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) 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) = 89.1251 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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