Detailed information for compound 1411350

Basic information

Technical information
  • TDR Targets ID: 1411350
  • Name: N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl ]-4-methyl-1,1-dioxo-5-(4-propan-2-ylphenyl)- 1,2-thiazol-3-amine
  • MW: 484.629 | Formula: C26H33FN4O2S
  • H donors: 1 H acceptors: 2 LogP: 4.29 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=C(c2ccc(cc2)C(C)C)S(=O)(=O)N=C1NCCCN1CCN(CC1)c1ccccc1F
  • InChi: 1S/C26H33FN4O2S/c1-19(2)21-9-11-22(12-10-21)25-20(3)26(29-34(25,32)33)28-13-6-14-30-15-17-31(18-16-30)24-8-5-4-7-23(24)27/h4-5,7-12,19H,6,13-18H2,1-3H3,(H,28,29)
  • InChiKey: WBJODSQIVOUFBV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-5-(4-isopropylphenyl)-4-methyl-1,1-dioxo-isothiazol-3-amine
  • N-[3-[4-(2-fluorophenyl)-1-piperazinyl]propyl]-5-(4-isopropylphenyl)-4-methyl-1,1-dioxo-3-isothiazolamine
  • 3-[4-(2-fluorophenyl)piperazin-1-yl]propyl-[5-(4-isopropylphenyl)-1,1-diketo-4-methyl-isothiazol-3-yl]amine
  • E013-3033
  • NCGC00120210-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) 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
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
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
Echinococcus granulosus excitatory amino acid transporter 3 0.0264 0.94 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.4354 0.4631
Brugia malayi beta-lactamase 0.0043 0.0098 0.0105
Treponema pallidum glutamate/aspartate transporter 0.0117 0.3198 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.0264 0.94 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0098 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0098 0.5
Echinococcus granulosus Excitatory amino acid transporter 0.0264 0.94 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0098 0.5
Echinococcus granulosus Excitatory amino acid transporter 0.0264 0.94 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.0264 0.94 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0098 0.5
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0117 0.3198 0.3333
Echinococcus multilocularis Excitatory amino acid transporter 0.0264 0.94 1
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.4354 0.4631
Brugia malayi MH2 domain containing protein 0.0144 0.4354 0.4631
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0098 0.0105
Brugia malayi Excitatory amino acid transporter 0.0264 0.94 1
Mycobacterium tuberculosis Probable C4-dicarboxylate-transport transmembrane protein DctA 0.0264 0.94 0.9394
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0105
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0098 0.5
Mycobacterium ulcerans lipase LipD 0.0043 0.0098 0.5
Trichomonas vaginalis esterase, putative 0.0043 0.0098 0.5
Brugia malayi beta-lactamase family protein 0.0043 0.0098 0.0105
Brugia malayi beta-lactamase family protein 0.0043 0.0098 0.0105
Echinococcus multilocularis excitatory amino acid transporter 3 0.0264 0.94 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0117 0.3198 0.3402
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0098 0.0105
Echinococcus granulosus neutral amino acid transporter A 0.0264 0.94 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0098 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0098 0.0105
Echinococcus multilocularis sodium:dicarboxylate symporter 0.0264 0.94 1
Treponema pallidum glutamate transporter 0.0117 0.3198 0.5
Echinococcus multilocularis neutral amino acid transporter A 0.0264 0.94 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0105
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0105
Schistosoma mansoni solute carrier family 1 (glial high affinity glutamate transporter 0.0264 0.94 1
Echinococcus granulosus neutral amino acid transporter 0.0264 0.94 1
Leishmania major hypothetical protein, conserved 0.0043 0.0098 0.5
Chlamydia trachomatis glutamate symporter 0.0264 0.94 1
Echinococcus multilocularis neutral amino acid transporter A 0.0264 0.94 1
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0105
Loa Loa (eye worm) excitatory amino acid transporter 0.0264 0.94 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0105
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0805 0.0856
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0098 0.5
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0098 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0098 0.0105
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0264 0.94 1
Wolbachia endosymbiont of Brugia malayi Na+/H+-dicarboxylate symporter 0.0264 0.94 0.5
Loa Loa (eye worm) beta-lactamase 0.0043 0.0098 0.0105
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0805 0.0856
Echinococcus granulosus neutral amino acid transporter A 0.0264 0.94 1
Schistosoma mansoni sodium/dicarboxylate symporter-related 0.0117 0.3198 0.3402
Echinococcus granulosus excitatory amino acid transporter 2 0.0264 0.94 1
Echinococcus multilocularis excitatory amino acid transporter 2 0.0264 0.94 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0098 0.5
Echinococcus granulosus sodium:dicarboxylate symporter 0.0264 0.94 1
Echinococcus granulosus excitatory amino acid transporter 2 0.0264 0.94 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0098 0.5
Echinococcus multilocularis neutral amino acid transporter excitatory amino acid transporter 0.0117 0.3198 0.3333
Onchocerca volvulus Excitatory amino acid transporter homolog 0.0264 0.94 1
Echinococcus multilocularis Excitatory amino acid transporter 0.0264 0.94 1
Mycobacterium ulcerans beta-lactamase 0.0043 0.0098 0.5
Mycobacterium ulcerans hypothetical protein 0.0043 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.0043 0.0098 0.0105
Mycobacterium leprae Probable lipase LipE 0.0043 0.0098 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.0805 0.0856
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0805 0.0856

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 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) 1.122 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) 12.5893 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) 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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