Detailed information for compound 1453055

Basic information

Technical information
  • TDR Targets ID: 1453055
  • Name: 1-(azocan-1-yl)-2-(3-chloro-4-fluorophenoxy)e thanone
  • MW: 299.768 | Formula: C15H19ClFNO2
  • H donors: 0 H acceptors: 1 LogP: 3.89 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCCCCCC1)COc1ccc(c(c1)Cl)F
  • InChi: 1S/C15H19ClFNO2/c16-13-10-12(6-7-14(13)17)20-11-15(19)18-8-4-2-1-3-5-9-18/h6-7,10H,1-5,8-9,11H2
  • InChiKey: RRZHYLMAYHRRKM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(azocan-1-yl)-2-(3-chloro-4-fluoro-phenoxy)ethanone
  • 1-(1-azocanyl)-2-(3-chloro-4-fluorophenoxy)ethanone
  • MLS001001097
  • SMR000499185
  • ZINC06730803
  • IVK/0019439
  • 1-[(3-chloro-4-fluorophenoxy)acetyl]azocane

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Equus caballus Ferritin light chain 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
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 Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 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
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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 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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0983 0.0708
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.011 0.2812 0.2812
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0983 0.0708
Schistosoma mansoni tar DNA-binding protein 0.0324 1 1
Loa Loa (eye worm) glutaminase 2 0.0266 0.8048 0.8048
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0589 1
Echinococcus granulosus tar DNA binding protein 0.0324 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0589 0.0589
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0324 1 1
Loa Loa (eye worm) glutaminase 0.0266 0.8048 0.8048
Loa Loa (eye worm) hypothetical protein 0.0043 0.0589 0.0589
Loa Loa (eye worm) latrophilin receptor protein 2 0.0035 0.0296 0.0296
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0324 1 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0035 0.0296 0.0296
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0983 0.0708
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0983 0.0708
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0589 0.0302
Mycobacterium leprae Probable lipase LipE 0.0043 0.0589 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0589 0.0589
Brugia malayi Latrophilin receptor protein 2 0.0035 0.0296 0.0296
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0589 1
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.8443 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.011 0.2812 0.2812
Brugia malayi beta-lactamase family protein 0.0043 0.0589 0.0589
Brugia malayi beta-lactamase 0.0043 0.0589 0.0589
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0589 0.0589
Brugia malayi RNA recognition motif domain containing protein 0.0324 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0589 0.0589
Onchocerca volvulus 0.0043 0.0589 0.5
Loa Loa (eye worm) hypothetical protein 0.0035 0.0296 0.0296
Schistosoma mansoni hypothetical protein 0.0075 0.1647 0.1393
Trichomonas vaginalis glutaminase, putative 0.0266 0.8048 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0983 0.0983
Leishmania major hypothetical protein, conserved 0.0043 0.0589 1
Loa Loa (eye worm) beta-lactamase 0.0043 0.0589 0.0589
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0983 0.0983
Brugia malayi beta-lactamase family protein 0.0043 0.0589 0.0589
Schistosoma mansoni tar DNA-binding protein 0.0324 1 1
Schistosoma mansoni tar DNA-binding protein 0.0324 1 1
Brugia malayi TAR-binding protein 0.0324 1 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0589 0.0589
Onchocerca volvulus 0.0043 0.0589 0.5
Toxoplasma gondii ABC1 family protein 0.0043 0.0589 1
Brugia malayi MH2 domain containing protein 0.0144 0.3964 0.3964
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0589 0.0302
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0983 0.0708
Loa Loa (eye worm) RNA binding protein 0.0324 1 1
Mycobacterium ulcerans glutaminase 0.0266 0.8048 1
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0589 1
Onchocerca volvulus 0.0043 0.0589 0.5
Echinococcus multilocularis tar DNA binding protein 0.0324 1 1
Loa Loa (eye worm) hypothetical protein 0.0075 0.1647 0.1647
Loa Loa (eye worm) hypothetical protein 0.011 0.2812 0.2812
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0983 0.0708
Schistosoma mansoni glutaminase 0.0266 0.8048 0.7988
Brugia malayi glutaminase DH11.1 0.0266 0.8048 0.8048
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0589 0.5
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0589 0.0589
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.3964 0.3964
Brugia malayi Calcitonin receptor-like protein seb-1 0.011 0.2812 0.2812
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0589 0.0302
Brugia malayi latrophilin 2 splice variant baaae 0.0075 0.1647 0.1647
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0589 0.0302
Plasmodium falciparum ataxin-2 like protein, putative 0.0026 0 0.5
Schistosoma mansoni tar DNA-binding protein 0.0324 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0983 0.0708
Loa Loa (eye worm) hypothetical protein 0.0043 0.0589 0.0589
Loa Loa (eye worm) TAR-binding protein 0.0324 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0589 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.3964 0.3964

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 5.6234 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 9.285 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 (functional) 12.5893 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) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 17.7828 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) 17.7828 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: Confirmation Assay for Identification of Novel General Anesthetics. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2323, AID2385, AID485281] 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

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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