Detailed information for compound 322086

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 541.586 | Formula: C27H21F2NO5S2
  • H donors: 1 H acceptors: 3 LogP: 6.17 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CN1C(=S)S/C(=C\c2ccc(c(c2)OCc2ccccc2)OCCc2cc(F)cc(c2)F)/C1=O
  • InChi: 1S/C27H21F2NO5S2/c28-20-10-19(11-21(29)14-20)8-9-34-22-7-6-18(12-23(22)35-16-17-4-2-1-3-5-17)13-24-26(33)30(15-25(31)32)27(36)37-24/h1-7,10-14H,8-9,15-16H2,(H,31,32)/b24-13-
  • InChiKey: FGZACNIHZAQEQN-CFRMEGHHSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Candida albicans similar to dolichyl-P-mannose:protein mannosyltransferase involved in mannosylation of serine and threonine residues Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Candida albicans similar to dolichyl-P-mannose:protein mannosyltransferase involved in mannosylation of serine and threonine residues Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Candida albicans hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis mannosyltransferase 1, putative Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis mannosyltransferase 1, putative Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis conserved hypothetical protein Get druggable targets OG5_131422 All targets in OG5_131422
Trichomonas vaginalis mannosyltransferase 1, putative Get druggable targets OG5_131422 All targets in OG5_131422
Candida albicans similar to dolichyl-P-mannose:protein mannosyltransferase involved in mannosylation of serine and threonine residues Get druggable targets OG5_131422 All targets in OG5_131422

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 0.0134 1 1
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0134 1 1
Echinococcus granulosus dro:myosuppressin receptor 0.0134 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0134 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0134 1 1
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0134 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0134 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0134 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.0134 1 1
Brugia malayi G-protein coupled receptor 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Echinococcus multilocularis neuropeptide FF receptor 2 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Brugia malayi hypothetical protein 0.0134 1 1
Loa Loa (eye worm) G-protein coupled receptor 0.0134 1 1
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Loa Loa (eye worm) neuropeptide F receptor 0.0134 1 1
Schistosoma mansoni hypothetical protein 0.0134 1 1
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0134 1 1
Echinococcus multilocularis neuropeptide s receptor 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0134 1 1
Schistosoma mansoni hypothetical protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus neuropeptides capa receptor 0.0134 1 1
Brugia malayi hypothetical protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus multilocularis neuropeptide receptor A26 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus hypothetical protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0134 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0134 1 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0134 1 1
Brugia malayi putative neuropeptide receptor 0.0134 1 1
Echinococcus granulosus g protein coupled receptor 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Schistosoma mansoni opsin-like receptor 0.0134 1 1
Trichomonas vaginalis mannosyltransferase 1, putative 0.0085 0.5181 1
Brugia malayi hypothetical protein 0.0134 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0134 1 1
Echinococcus multilocularis allatostatin A receptor 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0134 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0134 1 1
Schistosoma mansoni opsin-like receptor 0.0134 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.5181 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus neuropeptide Y receptor 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus g protein coupled receptor 0.0134 1 1
Schistosoma mansoni biogenic amine receptor 0.0134 1 1
Brugia malayi Dopamine receptor protein 2 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0134 1 1
Echinococcus multilocularis g-protein coupled receptor 0.0134 1 1
Echinococcus granulosus orexin receptor type 2 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus multilocularis neuropeptide Y receptor 0.0134 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0134 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.5181 1
Schistosoma mansoni amine GPCR 0.0134 1 1
Brugia malayi G protein-coupled receptor F59B2.13 0.0134 1 1
Brugia malayi G-protein coupled receptor 0.0134 1 1
Echinococcus granulosus neuropeptide Y receptor 0.0134 1 1
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0134 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0134 1 1
Echinococcus granulosus 7TM GPCR rhodopsin 0.0134 1 1
Echinococcus granulosus neuropeptide receptor 0.0134 1 1
Echinococcus multilocularis G-protein coupled receptor, putative 0.0134 1 1
Schistosoma mansoni amine GPCR 0.0134 1 1
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0134 1 1
Echinococcus granulosus tachykinin peptides receptor 99D 0.0134 1 1
Brugia malayi sulfakinin receptor protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0134 1 1
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0134 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Loa Loa (eye worm) neuropeptide F receptor 0.0134 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0134 1 1
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0134 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0134 1 1
Schistosoma mansoni amine GPCR 0.0134 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.5181 1
Brugia malayi Dopamine receptor 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0134 1 1
Echinococcus multilocularis serotonin receptor 0.0134 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus neuropeptide s receptor 0.0134 1 1
Brugia malayi hypothetical protein 0.0134 1 1
Echinococcus multilocularis neuropeptide Y receptor 0.0134 1 1
Schistosoma mansoni biogenic amine receptor 0.0134 1 1
Schistosoma mansoni hypothetical protein 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0134 1 1
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0134 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0134 1 1
Schistosoma mansoni hypothetical protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus multilocularis orexin receptor type 2 0.0134 1 1
Onchocerca volvulus Neuropeptide F receptor homolog 0.0134 1 1
Echinococcus granulosus serotonin receptor 0.0134 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.0134 1 1
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0134 1 1
Schistosoma mansoni neuropeptide receptor 0.0134 1 1
Echinococcus granulosus neuropeptide FF receptor 2 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Schistosoma mansoni neuropeptide receptor 0.0134 1 1
Schistosoma mansoni opsin-like receptor 0.0134 1 1
Brugia malayi hypothetical protein 0.0134 1 1
Echinococcus granulosus allatostatin A receptor 0.0134 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0134 1 1
Brugia malayi RE15519p 0.0134 1 1
Echinococcus multilocularis somatostatin receptor 0.0134 1 1
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0134 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0134 1 1
Schistosoma mansoni neuropeptide receptor 0.0134 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0134 1 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0134 1 1
Brugia malayi AKH receptor 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Brugia malayi Serotonin receptor 0.0134 1 1
Schistosoma mansoni neuropeptide F-like receptor 0.0134 1 1
Schistosoma mansoni myosin xvIII 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0134 1 1
Brugia malayi Serotonin receptor 0.0134 1 1
Schistosoma mansoni amine GPCR 0.0134 1 1
Onchocerca volvulus Dopamine\/Ecdysteroid receptor homolog 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Brugia malayi hypothetical protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Brugia malayi neuropeptide F receptor 0.0134 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0134 1 1
Trichomonas vaginalis mannosyltransferase 1, putative 0.0085 0.5181 1
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0134 1 1
Echinococcus multilocularis serotonin receptor 0.0134 1 1
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0134 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus multilocularis dro:myosuppressin receptor 0.0134 1 1
Brugia malayi Dopamine receptor protein 1 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus multilocularis neuropeptides capa receptor 0.0134 1 1
Echinococcus multilocularis g protein coupled receptor 0.0134 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0134 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0134 1 1
Schistosoma mansoni biogenic amine receptor 0.0134 1 1
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0134 1 1
Echinococcus granulosus biogenic amine 5HT receptor 0.0134 1 1
Echinococcus granulosus neuropeptides capa receptor 0.0134 1 1
Echinococcus multilocularis g protein coupled receptor 0.0134 1 1
Brugia malayi hypothetical protein 0.0134 1 1
Echinococcus granulosus peptide allatostatin:somatostatin 0.0134 1 1
Echinococcus multilocularis fmrfamide receptor 0.0134 1 1
Brugia malayi larval opioid receptor 0.0134 1 1
Echinococcus granulosus tm gpcr rhodopsin 0.0134 1 1
Echinococcus multilocularis g protein coupled receptor 0.0134 1 1
Trichomonas vaginalis mannosyltransferase 1, putative 0.0085 0.5181 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0134 1 1
Schistosoma mansoni growth hormone secretagogue receptor 0.0134 1 1
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0134 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus g protein coupled receptor 0.0134 1 1
Brugia malayi Melatonin receptor type 1A 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0134 1 1
Schistosoma mansoni amine GPCR 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus sex peptide receptor 0.0134 1 1
Echinococcus granulosus somatostatin receptor 0.0134 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.5181 1
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Schistosoma mansoni neuropeptide receptor 0.0134 1 1
Echinococcus granulosus g-protein coupled receptor 0.0134 1 1
Echinococcus granulosus neuropeptide receptor 0.0134 1 1
Brugia malayi putative neuropeptide receptor NPR1 0.0134 1 1
Entamoeba histolytica MIR domain protein 0.0031 0 0.5
Schistosoma mansoni histamine h1 receptor 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Echinococcus multilocularis neuropeptide receptor 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Schistosoma mansoni biogenic amine (5HT) receptor 0.0134 1 1
Echinococcus multilocularis rhodopsin orphan GPCR 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus neuropeptide receptor A26 0.0134 1 1
Brugia malayi hypothetical protein 0.0134 1 1
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0134 1 1
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0134 1 1
Brugia malayi neuropeptide F receptor 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0134 1 1
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0134 1 1
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Echinococcus granulosus fmrfamide receptor 0.0134 1 1
Echinococcus multilocularis neuropeptide receptor 0.0134 1 1
Brugia malayi G protein-coupled receptor 0.0134 1 1
Brugia malayi ORL1-like opioid receptor 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Loa Loa (eye worm) TYRA-2 protein 0.0134 1 1
Loa Loa (eye worm) G-protein coupled receptor 0.0134 1 1
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0134 1 1
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0134 1 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0134 1 1
Brugia malayi hypothetical protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus multilocularis G protein coupled receptor 139 0.0134 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.5181 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0134 1 1
Echinococcus granulosus G protein coupled receptor 139 0.0134 1 1
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0134 1 1
Schistosoma mansoni adenoreceptor 0.0134 1 1
Brugia malayi Tachykinin-like peptides receptor 99D 0.0134 1 1
Echinococcus multilocularis sex peptide receptor 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus rhodopsin orphan GPCR 0.0134 1 1
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.5181 1
Brugia malayi GnHR receptor homolog 0.0134 1 1
Brugia malayi follicle stimulating hormone receptor 0.0134 1 1
Echinococcus multilocularis fmrfamide receptor 0.0134 1 1
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0134 1 1
Schistosoma mansoni neuropeptide f receptor 76f 0.0134 1 1
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0134 1 1
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0134 1 1
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0134 1 1
Onchocerca volvulus 0.0134 1 1
Schistosoma mansoni alpha-1 adrenergic receptor 0.0134 1 1
Echinococcus granulosus alpha 1A adrenergic receptor 0.0134 1 1
Loa Loa (eye worm) hypothetical protein 0.0134 1 1
Echinococcus granulosus 7tm_1 domain containing protein 0.0134 1 1
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0134 1 1
Loa Loa (eye worm) melatonin receptor type 1A 0.0134 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0085 0.5181 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.11 uM In vitro inhibition of Candida albicans G418-sensitive proliferation ChEMBL. 15225710
IC50 (functional) = 0.11 uM In vitro inhibition of Candida albicans G418-sensitive proliferation ChEMBL. 15225710
IC50 (binding) = 0.85 uM In vitro inhibition of Candida albicans protein mannosyl transferase 1 ChEMBL. 15225710
IC50 (binding) = 0.85 uM In vitro inhibition of Candida albicans protein mannosyl transferase 1 ChEMBL. 15225710

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Candida albicans ChEMBL23 15225710

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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