Detailed information for compound 1415179

Basic information

Technical information
  • TDR Targets ID: 1415179
  • Name: 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-met hoxy-2-methyl-4-nitrophenyl)acetamide
  • MW: 402.419 | Formula: C20H23FN4O4
  • H donors: 1 H acceptors: 3 LogP: 3.02 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(NC(=O)CN2CCN(CC2)c2ccccc2F)c(cc1[N+](=O)[O-])C
  • InChi: 1S/C20H23FN4O4/c1-14-11-18(25(27)28)19(29-2)12-16(14)22-20(26)13-23-7-9-24(10-8-23)17-6-4-3-5-15(17)21/h3-6,11-12H,7-10,13H2,1-2H3,(H,22,26)
  • InChiKey: IWSHUCGXXFMAEQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitro-phenyl)acetamide
  • 2-[4-(2-fluorophenyl)-1-piperazinyl]-N-(5-methoxy-2-methyl-4-nitrophenyl)acetamide
  • 2-[4-(2-fluorophenyl)piperazin-1-yl]-N-(5-methoxy-2-methyl-4-nitro-phenyl)ethanamide
  • SMR000249000
  • T5745984
  • MLS000334242

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references
Homo sapiens glucosidase, alpha Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Brugia malayi Glycosyl hydrolases family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) glycosyl hydrolase family 31 protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum ko:K01187 alpha-glucosidase [EC3.2.1.20], putative Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma japonicum Lysosomal alpha-glucosidase precursor, putative Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus granulosus lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans closely related to C. albicans GCA1 cell wall mannoprotein glycosyl hydrolase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Onchocerca volvulus Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Candida albicans hypothetical protein Get druggable targets OG5_127055 All targets in OG5_127055
Schistosoma mansoni alpha-glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
Candida albicans cell wall mannoprotein glycosyl hydrolase whose expression increases in presence of galatose Get druggable targets OG5_127055 All targets in OG5_127055
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis lysosomal alpha glucosidase Get druggable targets OG5_127055 All targets in OG5_127055
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 lamin dm0 0.0031 0.0717 0.0717
Echinococcus granulosus neutral alpha glucosidase AB 0.0044 0.1433 0.1433
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1919 0.1919
Trichomonas vaginalis maltase-glucoamylase, putative 0.0044 0.1433 0.5
Schistosoma mansoni hypothetical protein 0.0111 0.5194 0.6134
Brugia malayi Calcitonin receptor-like protein seb-1 0.0057 0.2182 0.2182
Brugia malayi EGF-like domain containing protein 0.0024 0.0335 0.0335
Schistosoma mansoni slit 0.0024 0.0335 0.0396
Echinococcus multilocularis musashi 0.0031 0.0717 0.0717
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0057 0.2182 0.2182
Brugia malayi laminin alpha chain 0.0024 0.0335 0.0335
Echinococcus granulosus muscleblind protein 0.018 0.9085 0.9085
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.1433 0.5
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1433 0.5
Schistosoma mansoni chondroitin sulfate proteoglycan-related 0.0024 0.0335 0.0396
Schistosoma mansoni hypothetical protein 0.0039 0.1172 0.1384
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1433 0.5
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0044 0.1433 0.5
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.1433 0.5
Schistosoma mansoni laminin gamma-3 chain 0.0024 0.0335 0.0396
Onchocerca volvulus 0.0114 0.5358 1
Schistosoma mansoni tar DNA-binding protein 0.0072 0.3046 0.3597
Echinococcus multilocularis neutral alpha glucosidase AB 0.0044 0.1433 0.1433
Loa Loa (eye worm) intermediate filament protein 0.0031 0.0717 0.0717
Brugia malayi Glycosyl hydrolases family 31 protein 0.0044 0.1433 0.1433
Echinococcus multilocularis lamin 0.0031 0.0717 0.0717
Schistosoma mansoni alpha-glucosidase 0.0169 0.8467 1
Echinococcus multilocularis lamin dm0 0.0031 0.0717 0.0717
Echinococcus granulosus pikachurin 0.0024 0.0335 0.0335
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0052 0.1919 0.1919
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1919 0.1919
Schistosoma mansoni tar DNA-binding protein 0.0072 0.3046 0.3597
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1433 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0717 0.0717
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0031 0.0717 0.0717
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1433 0.5
Echinococcus multilocularis muscleblind protein 1 0.018 0.9085 0.9085
Loa Loa (eye worm) hypothetical protein 0.018 0.9085 0.9085
Schistosoma mansoni lamin 0.0031 0.0717 0.0846
Schistosoma mansoni intermediate filament proteins 0.0031 0.0717 0.0846
Schistosoma mansoni tar DNA-binding protein 0.0072 0.3046 0.3597
Echinococcus granulosus lysosomal alpha glucosidase 0.0197 1 1
Schistosoma mansoni lamin 0.0031 0.0717 0.0846
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.1433 0.5
Echinococcus multilocularis neurogenic locus notch protein 0.0024 0.0335 0.0335
Echinococcus multilocularis tar DNA binding protein 0.0072 0.3046 0.3046
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1919 0.2266
Brugia malayi intermediate filament protein 0.0031 0.0717 0.0717
Echinococcus granulosus lamin 0.0031 0.0717 0.0717
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1919 0.2266
Brugia malayi Intermediate filament tail domain containing protein 0.0031 0.0717 0.0717
Echinococcus granulosus slit 2 protein 0.0024 0.0335 0.0335
Loa Loa (eye worm) hypothetical protein 0.018 0.9085 0.9085
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0052 0.1919 0.1919
Loa Loa (eye worm) hypothetical protein 0.0024 0.0335 0.0335
Echinococcus granulosus tar DNA binding protein 0.0072 0.3046 0.3046
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0044 0.1433 0.1433
Brugia malayi RNA recognition motif domain containing protein 0.0072 0.3046 0.3046
Brugia malayi laminin-like protein K08C7.3 precursor 0.0024 0.0335 0.0335
Trypanosoma brucei glucosidase, putative 0.0044 0.1433 0.5
Echinococcus granulosus intermediate filament protein 0.0031 0.0717 0.0717
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 1 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0057 0.2182 0.2182
Loa Loa (eye worm) hypothetical protein 0.0039 0.1172 0.1172
Schistosoma mansoni tar DNA-binding protein 0.0072 0.3046 0.3597
Brugia malayi RNA binding protein 0.0072 0.3046 0.3046
Loa Loa (eye worm) hypothetical protein 0.003 0.0685 0.0685
Schistosoma mansoni alpha glucosidase 0.0044 0.1433 0.1693
Schistosoma mansoni cell polarity protein 0.0024 0.0335 0.0396
Leishmania major alpha glucosidase II subunit, putative 0.0044 0.1433 0.5
Schistosoma mansoni tar DNA-binding protein 0.0072 0.3046 0.3597
Loa Loa (eye worm) hypothetical protein 0.0057 0.2182 0.2182
Brugia malayi TAR-binding protein 0.0072 0.3046 0.3046
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0052 0.1919 0.1919
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0072 0.3046 0.3046
Trichomonas vaginalis alpha-glucosidase, putative 0.0044 0.1433 0.5
Schistosoma mansoni alpha-glucosidase 0.0169 0.8467 1
Echinococcus multilocularis pikachurin 0.0024 0.0335 0.0335
Brugia malayi latrophilin 2 splice variant baaae 0.0039 0.1172 0.1172
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0044 0.1433 0.5
Loa Loa (eye worm) hypothetical protein 0.0024 0.0335 0.0335
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0052 0.1919 0.2266
Loa Loa (eye worm) hypothetical protein 0.0024 0.0335 0.0335
Echinococcus multilocularis muscleblind protein 0.018 0.9085 0.9085
Loa Loa (eye worm) RNA binding protein 0.0072 0.3046 0.3046
Loa Loa (eye worm) abnormal epIthelia family member 0.0024 0.0335 0.0335
Loa Loa (eye worm) TAR-binding protein 0.0072 0.3046 0.3046
Trichomonas vaginalis sucrase-isomaltase, putative 0.0044 0.1433 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0052 0.1919 0.1919
Trypanosoma cruzi hypothetical protein, conserved 0.0044 0.1433 0.5
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0197 1 1
Brugia malayi Muscleblind-like protein 0.018 0.9085 0.9085
Echinococcus multilocularis slit 2 protein 0.0024 0.0335 0.0335
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0044 0.1433 0.5
Echinococcus multilocularis lysosomal alpha glucosidase 0.0197 1 1
Echinococcus granulosus neurogenic locus notch protein 0.0024 0.0335 0.0335
Brugia malayi Thrombospondin N-terminal -like domain containing protein 0.0024 0.0335 0.0335

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 6.3096 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Glucosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1473, 1466 ] ChEMBL. No reference
Potency (binding) 19.9526 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 37.6858 uM PubChem BioAssay. qHTS for Inhibitors of PLK1-PDB (polo-like kinase 1 - polo-box domain): Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of GCN5L2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504398] ChEMBL. No reference
Potency (functional) = 44.6684 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) 50.1187 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) 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

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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