Detailed information for compound 651008

Basic information

Technical information
  • TDR Targets ID: 651008
  • Name: 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[3-(trif luoromethyl)phenyl]acetamide
  • MW: 366.358 | Formula: C17H13F3N2O2S
  • H donors: 2 H acceptors: 2 LogP: 3.14 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(CC1Sc2ccccc2NC1=O)Nc1cccc(c1)C(F)(F)F
  • InChi: 1S/C17H13F3N2O2S/c18-17(19,20)10-4-3-5-11(8-10)21-15(23)9-14-16(24)22-12-6-1-2-7-13(12)25-14/h1-8,14H,9H2,(H,21,23)(H,22,24)
  • InChiKey: HKQKDMBOGKNTGK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-(3-keto-4H-1,4-benzothiazin-2-yl)-N-[3-(trifluoromethyl)phenyl]acetamide
  • 2-(3-oxo-4H-1,4-benzothiazin-2-yl)-N-[3-(trifluoromethyl)phenyl]ethanamide
  • ST5003026
  • BAS 00502411
  • NCGC00141291-01
  • AI-204/31720038

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
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
Mycobacterium ulcerans thioesterase TesA 0.002 0.0924 0.443
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0026 0.1326 0.6337
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0024 0.1216 0.5834
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3813 0.3813
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0173 0.0173
Brugia malayi steroid hormone receptor 0.001 0.0173 0.0173
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0026 0.1326 0.6357
Toxoplasma gondii type I fatty acid synthase, putative 0.0017 0.071 0.3708
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0837 0.0837
Echinococcus granulosus muscleblind protein 0.0146 1 1
Mycobacterium ulcerans polyketide synthase 0.0026 0.1326 0.6357
Brugia malayi Nuclear hormone receptor family member nhr-41 0.001 0.0173 0.0173
Schistosoma mansoni hypothetical protein 0.0019 0.0837 0.2936
Brugia malayi nuclear receptor NHR-88 0.001 0.0173 0.0173
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.1326 0.6357
Mycobacterium tuberculosis Polyketide synthetase MbtC (polyketide synthase) 0.0008 0.0064 0.0306
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0026 0.1326 0.6357
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0173 0.0173
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.002 0.0873 0.4155
Loa Loa (eye worm) acyl carrier protein 0.0011 0.0268 0.0096
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.002 0.0896 0.4299
Mycobacterium tuberculosis Probable fatty acid synthase Fas (fatty acid synthetase) 0.0008 0.0012 0.0056
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0036 0.2085 1
Loa Loa (eye worm) hypothetical protein 0.0041 0.2436 0.2303
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0024 0.1216 0.581
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0026 0.1326 0.6357
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0026 0.1326 0.6337
Onchocerca volvulus 0.0042 0.2517 0.9555
Mycobacterium tuberculosis Polyketide synthase Pks2 0.0024 0.1163 0.5576
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0837 0.0676
Brugia malayi Nuclear hormone receptor family member nhr-19 0.001 0.0173 0.0173
Loa Loa (eye worm) hypothetical protein 0.0041 0.2411 0.2277
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3813 0.3704
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0173 0.0173
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.1216 0.5834
Brugia malayi Nuclear hormone receptor-like 1 0.001 0.0173 0.0173
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0024 0.1216 0.1216
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.001 0.0173 0.0173
Mycobacterium leprae Polyketide synthase Pks13 0.0036 0.2085 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0837 0.0676
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.1216 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.0024 0.1163 0.5576
Echinococcus multilocularis muscleblind protein 1 0.0146 1 1
Brugia malayi nuclear hormone receptor 0.001 0.0173 0.0173
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3813 0.3813
Brugia malayi ecdysteroid receptor 0.001 0.0173 0.0173
Echinococcus multilocularis muscleblind protein 0.0146 1 1
Brugia malayi Nuclear hormone receptor family member nhr-14 0.001 0.0173 0.0173
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.002 0.0873 0.4188
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0024 0.1216 0.581
Echinococcus multilocularis GPCR, family 2 0.0019 0.0837 0.0676
Mycobacterium tuberculosis Probable polyketide synthase Pks9 0.0014 0.0459 0.2199
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.002 0.0924 0.4398
Brugia malayi photoreceptor-specific nuclear receptor 0.001 0.0173 0.0173
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.1216 0.5834
Schistosoma mansoni hypothetical protein 0.0041 0.2436 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.001 0.0173 0.0173
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0026 0.1326 0.6357
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0837 0.0837
Brugia malayi Steroid receptor seven-up type 2 0.001 0.0173 0.0173
Brugia malayi AMP-binding enzyme family protein 0.0023 0.1101 0.1101
Loa Loa (eye worm) fatty acid synthase 0.0024 0.1193 0.1038
Brugia malayi Nuclear hormone receptor family member nhr-40 0.001 0.0173 0.0173
Loa Loa (eye worm) hypothetical protein 0.0146 1 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.002 0.0873 0.4188
Loa Loa (eye worm) AMP-binding enzyme family protein 0.0023 0.1101 0.0944
Brugia malayi Nuclear hormone receptor family member nhr-31 0.001 0.0173 0.0173
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0837 0.0676
Mycobacterium ulcerans fatty acid synthase Fas 0.0008 0.0012 0.0056
Toxoplasma gondii type I fatty acid synthase, putative 0.0026 0.1326 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.2436 0.2436
Mycobacterium ulcerans thioesterase 0.002 0.0924 0.443
Mycobacterium tuberculosis Probable polyketide synthase Pks15 0.001 0.017 0.0817
Schistosoma mansoni hypothetical protein 0.0019 0.0837 0.2936
Onchocerca volvulus 0.0023 0.1101 0.3783
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0837 0.0676
Schistosoma mansoni hypothetical protein 0.0019 0.0837 0.2936
Brugia malayi Nuclear hormone receptor family member nhr-1 0.001 0.0173 0.0173
Mycobacterium ulcerans Type I modular polyketide synthase 0.0024 0.1216 0.5834
Mycobacterium ulcerans polyketide synthase 0.0024 0.1216 0.5834
Brugia malayi Nuclear hormone receptor family member nhr-3 0.001 0.0173 0.0173
Onchocerca volvulus Fatty acid synthase homolog 0.0044 0.2626 1
Schistosoma mansoni hypothetical protein 0.0019 0.0837 0.2936
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0837 0.0676
Echinococcus granulosus GPCR family 2 0.0019 0.0837 0.0676
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.0023 0.1101 0.528
Mycobacterium ulcerans polyketide synthase Pks13 0.0036 0.2085 1
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.0046 0.2789 0.2789
Mycobacterium tuberculosis Probable thioesterase TesA 0.002 0.0924 0.443
Loa Loa (eye worm) hypothetical protein 0.006 0.3813 0.3704
Loa Loa (eye worm) hypothetical protein 0.0019 0.0837 0.0676
Mycobacterium ulcerans polyketide synthase Pks9 0.0016 0.0621 0.2981
Loa Loa (eye worm) hypothetical protein 0.0146 1 1
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0036 0.2085 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsE 0.0016 0.0621 0.2981
Toxoplasma gondii beta-ketoacyl synthase, N-terminal domain-containing protein 0.0016 0.0599 0.2574
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSE 0.0016 0.0621 0.2941
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0024 0.1216 0.5834
Mycobacterium leprae Probable polyketide synthase Pks1 0.0026 0.1326 0.6337
Brugia malayi Nuclear hormone receptor family member nhr-25 0.001 0.0173 0.0173
Loa Loa (eye worm) hypothetical protein 0.0014 0.0444 0.0276
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0024 0.1216 0.5834
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0017 0.0722 0.3461

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PubChem BioAssay. A Novel Cell-Based Assay to Identify Small Molecules for B -Galactocerebrosidase. (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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