Detailed information for compound 1265328

Basic information

Technical information
  • TDR Targets ID: 1265328
  • Name: N-[2-(pyrrolidine-1-carbonyl)thiophen-3-yl]be nzamide
  • MW: 300.375 | Formula: C16H16N2O2S
  • H donors: 1 H acceptors: 2 LogP: 3.27 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccccc1)Nc1ccsc1C(=O)N1CCCC1
  • InChi: 1S/C16H16N2O2S/c19-15(12-6-2-1-3-7-12)17-13-8-11-21-14(13)16(20)18-9-4-5-10-18/h1-3,6-8,11H,4-5,9-10H2,(H,17,19)
  • InChiKey: LAVVBUMJQNYFNP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-(pyrrolidine-1-carbonyl)-3-thienyl]benzamide
  • N-[2-(oxo-1-pyrrolidinylmethyl)-3-thienyl]benzamide
  • N-(2-pyrrolidin-1-ylcarbonylthiophen-3-yl)benzamide
  • Oprea1_484533
  • 8R-1302
  • MLS000763933
  • N-[2-(1-pyrrolidinylcarbonyl)-3-thienyl]benzenecarboxamide
  • SMR000336085

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0161 0.3237 0.3237
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0161 0.3237 0.4951
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0072 0.1328 0.1328
Echinococcus multilocularis dnaJ subfamily B 0.0475 1 1
Brugia malayi hypothetical protein 0.0072 0.1328 0.172
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0713 0.0742
Loa Loa (eye worm) hypothetical protein 0.0072 0.1328 0.2032
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0072 0.1328 0.1328
Brugia malayi hypothetical protein 0.0072 0.1328 0.172
Onchocerca volvulus 0.0072 0.1328 0.1139
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0713 0.5
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0161 0.3237 0.3237
Loa Loa (eye worm) hypothetical protein 0.0072 0.1328 0.2032
Brugia malayi CXXC zinc finger family protein 0.0033 0.0496 0.0397
Loa Loa (eye worm) hypothetical protein 0.0161 0.3237 0.4951
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0713 0.5
Echinococcus granulosus FTZ F1 alpha 0.0161 0.3237 0.3237
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0713 0.806
Brugia malayi ecdysone receptor 0.0072 0.1328 0.172
Trypanosoma brucei cytochrome P450, putative 0.0049 0.0825 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0161 0.3237 0.3237
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0072 0.1328 0.1328
Loa Loa (eye worm) hypothetical protein 0.0072 0.1328 0.2032
Loa Loa (eye worm) hypothetical protein 0.0161 0.3237 0.4951
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0161 0.3237 0.4753
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0161 0.3237 0.4753
Schistosoma mansoni cpg binding protein 0.0035 0.0537 0.0298
Brugia malayi nuclear receptor RXR 0.0072 0.1328 0.172
Brugia malayi conserved hypotetical protein 0.0072 0.1328 0.172
Brugia malayi orphan nuclear receptor NR2E1 0.0072 0.1328 0.172
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0071 0.13 0.1081
Loa Loa (eye worm) hypothetical protein 0.0072 0.1328 0.2032
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0713 0.0713
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0713 0.806
Loa Loa (eye worm) hypothetical protein 0.0072 0.1328 0.2032
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0713 0.806
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0161 0.3237 0.3237
Loa Loa (eye worm) DR-78 0.0072 0.1328 0.2032
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0713 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0161 0.3237 0.4951
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0713 0.0848
Loa Loa (eye worm) nuclear receptor NHR-67 0.0072 0.1328 0.2032
Brugia malayi Nuclear hormone receptor-like 1 0.0089 0.1687 0.229
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0161 0.3237 0.3237
Onchocerca volvulus 0.0043 0.0713 0.0297
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0418 0.8757 0.8725
Brugia malayi nuclear receptor NHR-67 0.0072 0.1328 0.172
Brugia malayi steroid hormone receptor 0.0161 0.3237 0.4753
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0713 0.0848
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0713 0.0848
Leishmania major cytochrome p450-like protein 0.0049 0.0825 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0161 0.3237 0.3749
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0161 0.3237 0.3237
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0089 0.1687 0.1477
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0072 0.1328 0.1139
Leishmania major hypothetical protein, conserved 0.0043 0.0713 0.806
Mycobacterium tuberculosis Conserved protein 0.0043 0.0713 0.0848
Schistosoma mansoni RAR-like nuclear receptor 0.0161 0.3237 0.3067
Brugia malayi beta-lactamase 0.0043 0.0713 0.0742
Mycobacterium tuberculosis Conserved protein 0.0043 0.0713 0.0848
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0161 0.3237 0.3237
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0713 0.0479
Echinococcus granulosus Nuclear hormone receptor HR96 0.0072 0.1328 0.1328
Brugia malayi nuclear hormone receptor family member odr-7 0.0072 0.1328 0.172
Schistosoma mansoni nuclear hormone receptor 0.0072 0.1328 0.111
Brugia malayi nuclear receptor NHR-88 0.0072 0.1328 0.172
Loa Loa (eye worm) hypothetical protein 0.0161 0.3237 0.4951
Brugia malayi hypothetical protein 0.0089 0.1687 0.229
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0161 0.3237 0.4753
Brugia malayi Nuclear hormone receptor-like 1 0.0089 0.1687 0.229
Schistosoma mansoni nuclear hormone receptor 0.0072 0.1328 0.111
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0161 0.3237 0.3237
Echinococcus granulosus cytochrome P450 2K1 0.0022 0.0246 0.0246
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0089 0.1687 0.258
Mycobacterium leprae Probable lipase LipE 0.0043 0.0713 1
Loa Loa (eye worm) nuclear hormone receptor 0.0072 0.1328 0.2032
Loa Loa (eye worm) steroid hormone receptor 0.0161 0.3237 0.4951
Echinococcus granulosus retinoic acid receptor rxr beta a 0.026 0.5359 0.5359
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0161 0.3237 0.4951
Onchocerca volvulus 0.0043 0.0713 0.0297
Schistosoma mansoni nuclear receptor nhr-48 0.0072 0.1328 0.111
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0713 0.109
Loa Loa (eye worm) hypothetical protein 0.0161 0.3237 0.4951
Brugia malayi ecdysteroid receptor 0.0314 0.6538 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0161 0.3237 0.4753
Echinococcus granulosus ecdysone induced protein 78C 0.0161 0.3237 0.3237
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0713 0.0713
Loa Loa (eye worm) hypothetical protein 0.0043 0.0713 0.109
Mycobacterium ulcerans hypothetical protein 0.0043 0.0713 0.806
Loa Loa (eye worm) CYP4Cod1 0.0049 0.0825 0.1262
Brugia malayi beta-lactamase family protein 0.0043 0.0713 0.0742
Brugia malayi nuclear receptor RXR 0.0089 0.1687 0.229
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0072 0.1328 0.1328
Loa Loa (eye worm) hypothetical protein 0.0072 0.1328 0.2032
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0161 0.3237 0.4753
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0713 0.0479
Loa Loa (eye worm) cytochrome P450 0.0022 0.0246 0.0376
Brugia malayi Nuclear hormone receptor-like 1 0.0161 0.3237 0.4753
Brugia malayi tailless protein 0.0072 0.1328 0.172
Loa Loa (eye worm) beta-lactamase 0.0043 0.0713 0.109
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0161 0.3237 0.4753
Loa Loa (eye worm) hypothetical protein 0.0314 0.6538 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.1687 0.258
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0713 0.5
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0171 0.3451 0.3451
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0049 0.0825 1
Schistosoma mansoni retinoic acid receptor RXR 0.026 0.5359 0.5242
Brugia malayi Steroid receptor seven-up type 2 0.0161 0.3237 0.4753
Loa Loa (eye worm) hypothetical protein 0.0043 0.0713 0.109
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0161 0.3237 0.3237
Loa Loa (eye worm) hypothetical protein 0.0072 0.1328 0.2032
Onchocerca volvulus 0.0043 0.0713 0.0297
Trichomonas vaginalis esterase, putative 0.0043 0.0713 0.5
Schistosoma mansoni nuclear hormone receptor 0.0161 0.3237 0.3067
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0161 0.3237 0.3067
Brugia malayi Cytochrome P450 family protein 0.0049 0.0825 0.092
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0713 0.806
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0161 0.3237 0.4753
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0161 0.3237 0.4753
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0713 0.0848
Loa Loa (eye worm) hypothetical protein 0.0089 0.1687 0.258
Loa Loa (eye worm) hypothetical protein 0.0072 0.1328 0.2032
Loa Loa (eye worm) cytochrome P450 family protein 0.0049 0.0825 0.1262
Loa Loa (eye worm) hypothetical protein 0.0161 0.3237 0.4951
Loa Loa (eye worm) hypothetical protein 0.0072 0.1328 0.2032
Brugia malayi photoreceptor-specific nuclear receptor 0.0161 0.3237 0.4753
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0161 0.3237 0.4951
Echinococcus granulosus nuclear receptor nhr 48 0.0072 0.1328 0.1328
Brugia malayi Nuclear hormone receptor E75 0.0072 0.1328 0.172
Mycobacterium tuberculosis Conserved protein 0.0043 0.0713 0.0848
Brugia malayi hypothetical protein 0.0089 0.1687 0.229
Brugia malayi nuclear hormone receptor 0.0161 0.3237 0.4753
Echinococcus multilocularis nuclear receptor nhr 48 0.0072 0.1328 0.1328
Mycobacterium ulcerans beta-lactamase 0.0043 0.0713 0.806
Echinococcus multilocularis 0.0022 0.0246 0.0246
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0072 0.1328 0.1139
Brugia malayi nuclear receptor NHR-88 0.0161 0.3237 0.4753
Schistosoma mansoni zinc finger protein 0.0072 0.1328 0.111
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0072 0.1328 0.1328
Loa Loa (eye worm) hypothetical protein 0.0072 0.1328 0.2032
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0496 0.0758
Schistosoma mansoni nuclear receptor 0.0072 0.1328 0.111
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0713 0.806
Loa Loa (eye worm) hypothetical protein 0.0043 0.0713 0.109
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0072 0.1328 0.111
Loa Loa (eye worm) hypothetical protein 0.0043 0.0713 0.109
Loa Loa (eye worm) hypothetical protein 0.0161 0.3237 0.4951
Brugia malayi beta-lactamase family protein 0.0043 0.0713 0.0742
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0161 0.3237 0.3067
Loa Loa (eye worm) cytochrome P450 family protein 0.0049 0.0825 0.1262
Schistosoma mansoni nuclear receptor 0.0072 0.1328 0.111
Trypanosoma cruzi cytochrome P450, putative 0.0049 0.0825 1
Brugia malayi nuclear hormone receptor 0.0285 0.59 0.8985
Loa Loa (eye worm) hypothetical protein 0.0089 0.1687 0.258
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0089 0.1687 0.1477
Schistosoma mansoni thyroid hormone receptor 0.0161 0.3237 0.3067
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0374 0.7808 1
Loa Loa (eye worm) hypothetical protein 0.0027 0.0357 0.0546
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.575 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0161 0.3237 0.3237
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0161 0.3237 0.3067
Loa Loa (eye worm) hypothetical protein 0.0072 0.1328 0.2032
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0161 0.3237 0.4753
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0161 0.3237 0.4951
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0089 0.1687 0.1687
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0161 0.3237 0.3237
Loa Loa (eye worm) hypothetical protein 0.0072 0.1328 0.2032
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0285 0.59 0.9023
Echinococcus multilocularis FTZ F1 alpha 0.0161 0.3237 0.3237
Loa Loa (eye worm) hypothetical protein 0.0043 0.0713 0.109
Echinococcus granulosus cpg binding protein 0.0035 0.0537 0.0537
Onchocerca volvulus 0.0161 0.3237 0.3749
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0161 0.3237 0.4753
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0161 0.3237 0.4951
Trypanosoma cruzi cytochrome P450, putative 0.0049 0.0825 1
Brugia malayi nuclear hormone receptor family member nhr-6 0.0072 0.1328 0.172
Loa Loa (eye worm) hypothetical protein 0.0213 0.4349 0.6652
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0713 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0072 0.1328 0.1328
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0072 0.1328 0.172
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0089 0.1687 0.1687
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0161 0.3237 0.3067
Echinococcus multilocularis cpg binding protein 0.0035 0.0537 0.0537
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0161 0.3237 0.3067
Loa Loa (eye worm) hypothetical protein 0.0072 0.1328 0.2032
Schistosoma mansoni cpg binding protein 0.0033 0.0496 0.0256
Loa Loa (eye worm) cytochrome P450 family protein 0.0022 0.0246 0.0376
Loa Loa (eye worm) hypothetical protein 0.0161 0.3237 0.4951
Brugia malayi Cytochrome P450 family protein 0.0049 0.0825 0.092
Schistosoma mansoni steroid hormone receptor ad4bp 0.0161 0.3237 0.3067
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0161 0.3237 0.4753
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0713 0.0848
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0161 0.3237 0.4951
Loa Loa (eye worm) hypothetical protein 0.0089 0.1687 0.258
Schistosoma mansoni thyroid hormone receptor 0.0161 0.3237 0.3067
Schistosoma mansoni cpg binding protein 0.0035 0.0537 0.0298
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0713 0.0848
Brugia malayi Nuclear hormone receptor E75 0.0072 0.1328 0.172
Onchocerca volvulus 0.0072 0.1328 0.1139
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0161 0.3237 0.3067
Mycobacterium ulcerans lipase LipD 0.0043 0.0713 0.806
Echinococcus granulosus Nuclear hormone receptor HR96 0.0072 0.1328 0.1328
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0713 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0713 0.5
Echinococcus multilocularis thyroid hormone receptor alpha 0.0161 0.3237 0.3237
Echinococcus granulosus thyroid hormone receptor alpha 0.0072 0.1328 0.1328
Schistosoma mansoni coup transcription factor 0.0161 0.3237 0.3067
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0713 0.0848
Toxoplasma gondii histone lysine methyltransferase SET1 0.0063 0.1138 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0161 0.3237 0.3237
Loa Loa (eye worm) hypothetical protein 0.0089 0.1687 0.258
Toxoplasma gondii ABC1 family protein 0.0043 0.0713 0.5234
Loa Loa (eye worm) hypothetical protein 0.0043 0.0713 0.109
Echinococcus multilocularis ecdysone induced protein 78C 0.0161 0.3237 0.3237
Schistosoma mansoni hypothetical protein 0.0475 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0314 0.6538 0.8264
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0161 0.3237 0.4753
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0161 0.3237 0.4753

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.122 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) 4.1475 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 18.526 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) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Rango (Ran-regulated importin-beta cargo) - Importin beta complex formation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID540273] 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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