Detailed information for compound 1350448

Basic information

Technical information
  • TDR Targets ID: 1350448
  • Name: N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin- 7-yl-[2-[2-[(4-fluorophenyl)amino]-2-oxoethyl ]sulfinylacetyl]amino]propanamide
  • MW: 531.596 | Formula: C26H30FN3O6S
  • H donors: 3 H acceptors: 4 LogP: 3.77 Rotable bonds: 12
    Rule of 5 violations (Lipinski): 2
  • SMILES: [O-][S+](CC(=O)N(C(C(=O)NC1CCCC1)C)c1ccc2c(c1)OCCO2)CC(=O)Nc1ccc(cc1)F
  • InChi: 1S/C26H30FN3O6S/c1-17(26(33)29-19-4-2-3-5-19)30(21-10-11-22-23(14-21)36-13-12-35-22)25(32)16-37(34)15-24(31)28-20-8-6-18(27)7-9-20/h6-11,14,17,19H,2-5,12-13,15-16H2,1H3,(H,28,31)(H,29,33)
  • InChiKey: AVAFVJUTTCCPCU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-7-yl-[2-[2-[(4-fluorophenyl)amino]-2-oxo-ethyl]sulfinylacetyl]amino]propanamide
  • N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-7-yl-[2-[2-[(4-fluorophenyl)amino]-2-oxoethyl]sulfinyl-1-oxoethyl]amino]propanamide
  • N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-7-yl-[2-[2-[(4-fluorophenyl)amino]-2-keto-ethyl]sulfinylacetyl]amino]propionamide
  • N-cyclopentyl-2-[2,3-dihydro-1,4-benzodioxin-7-yl-[2-[2-[(4-fluorophenyl)amino]-2-oxo-ethyl]sulfinylethanoyl]amino]propanamide
  • MLS000555281
  • N-Cyclopentyl-2-((2,3-dihydro-benzo[1,4]dioxin-6-yl)-{2-[(4-fluoro-phenylcarbamoyl)-methanesulfinyl]-acetyl}-amino)-propionamide
  • SMR000178120
  • BAS 04123194

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens multiple endocrine neoplasia I No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma mansoni hypothetical protein Get druggable targets OG5_133913 All targets in OG5_133913
Schistosoma japonicum Menin, putative Get druggable targets OG5_133913 All targets in OG5_133913
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus granulosus dnaJ subfamily B Get druggable targets OG5_133913 All targets in OG5_133913
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
Loa Loa (eye worm) hypothetical protein 0.0043 0.0802 0.1121
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0802 0.0718
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Loa Loa (eye worm) hypothetical protein 0.0043 0.0802 0.1121
Entamoeba histolytica choline/ethanolamine kinase, putative 0.0029 0.0513 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0802 0.1121
Brugia malayi Choline/ethanolamine kinase family protein 0.0029 0.0513 0.0641
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0927
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0074 0.0927
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.1256 0.133
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0927
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0802 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0009 0.009 0.0074
Schistosoma mansoni cpg binding protein 0.0035 0.0622 0.0608
Mycobacterium leprae Probable lipase LipE 0.0043 0.0802 0.5
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0133 0.0044
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.1416 0.1403
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0802 1
Onchocerca volvulus 0.0043 0.0802 1
Entamoeba histolytica choline/ethanolamine kinase, putative 0.0029 0.0513 0.5
Brugia malayi beta-lactamase 0.0043 0.0802 0.1125
Mycobacterium ulcerans hypothetical protein 0.0043 0.0802 0.5
Loa Loa (eye worm) choline Kinase A 0.0029 0.0513 0.0637
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0802 0.1125
Echinococcus multilocularis ethanolamine kinase 2 0.0029 0.0513 0.0427
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Echinococcus multilocularis cpg binding protein 0.0037 0.0662 0.0578
Loa Loa (eye worm) hypothetical protein 0.0043 0.0802 0.1121
Loa Loa (eye worm) hypothetical protein 0.0043 0.0802 0.1121
Trichomonas vaginalis helicase, putative 0.0008 0.0074 0.0927
Mycobacterium ulcerans beta-lactamase 0.0043 0.0802 0.5
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0802 0.0517
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0622 0.082
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0802 0.0787
Schistosoma mansoni hypothetical protein 0.0494 1 1
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0927
Brugia malayi Choline/ethanolamine kinase family protein 0.0303 0.6098 1
Echinococcus granulosus ethanolamine kinase 2 0.0029 0.0513 0.0427
Schistosoma mansoni choline/ethanolamine kinase 0.0029 0.0513 0.0498
Brugia malayi CXXC zinc finger family protein 0.0035 0.0622 0.0824
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0802 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 0.0513 0.0637
Loa Loa (eye worm) beta-lactamase 0.0043 0.0802 0.1121
Echinococcus granulosus cpg binding protein 0.0037 0.0662 0.0578
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0802 1
Schistosoma mansoni cpg binding protein 0.0037 0.0662 0.0648
Onchocerca volvulus 0.0043 0.0802 1
Plasmodium vivax choline kinase, putative 0.0303 0.6098 1
Schistosoma mansoni choline kinase 0.0029 0.0513 0.0498
Schistosoma mansoni cpg binding protein 0.0037 0.0662 0.0648
Leishmania major hypothetical protein, conserved 0.0043 0.0802 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0802 0.1121
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0927
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0008 0.0074 0.0927
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0802 1
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0133 0.0044
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0802 1
Brugia malayi beta-lactamase family protein 0.0043 0.0802 0.1125
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0802 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0927
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5586 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0802 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0802 0.1125
Loa Loa (eye worm) choline/ethanolamine kinase 0.0029 0.0513 0.0637
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Echinococcus multilocularis choline:ethanolamine kinase 0.0303 0.6098 0.6063
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0802 0.0787
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0802 0.0718
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Plasmodium falciparum choline kinase 0.0303 0.6098 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0802 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Onchocerca volvulus 0.0043 0.0802 1
Trichomonas vaginalis conserved hypothetical protein 0.0008 0.0074 0.0927
Toxoplasma gondii ABC1 family protein 0.0043 0.0802 0.0517
Giardia lamblia Ethanolamine kinase, putative 0.0029 0.0513 0.5
Brugia malayi Choline/ethanolamine kinase family protein 0.0029 0.0513 0.0641
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0802 0.1121
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0008 0.0074 0.0927
Trichomonas vaginalis choline/ethanolamine kinase, putative 0.0029 0.0513 0.6398
Echinococcus granulosus choline:ethanolamine kinase 0.0303 0.6098 0.6063
Onchocerca volvulus 0.0035 0.0622 0.3779
Echinococcus multilocularis dnaJ subfamily B 0.0494 1 1
Toxoplasma gondii phosphotransferase enzyme family protein 0.0303 0.6098 1
Schistosoma mansoni choline/ethanolamine kinase 0.0029 0.0513 0.0498
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0802 1
Mycobacterium ulcerans lipase LipD 0.0043 0.0802 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0802 1
Trichomonas vaginalis esterase, putative 0.0043 0.0802 1
Loa Loa (eye worm) choline/ethanolamine kinase 0.0303 0.6098 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.7079 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) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase Cleavage of Glycogen. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 100 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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