Detailed information for compound 1416846

Basic information

Technical information
  • TDR Targets ID: 1416846
  • Name: N-(2-ethylphenyl)-2-(5-oxopyrido[2,3-b][1,5]b enzothiazepin-6-yl)acetamide
  • MW: 389.47 | Formula: C22H19N3O2S
  • H donors: 1 H acceptors: 3 LogP: 4.05 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1ccccc1NC(=O)CN1c2ccccc2Sc2c(C1=O)cccn2
  • InChi: 1S/C22H19N3O2S/c1-2-15-8-3-4-10-17(15)24-20(26)14-25-18-11-5-6-12-19(18)28-21-16(22(25)27)9-7-13-23-21/h3-13H,2,14H2,1H3,(H,24,26)
  • InChiKey: BJGZXQOIUBRTTH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-ethylphenyl)-2-(5-oxo-6-pyrido[2,3-b][1,5]benzothiazepinyl)acetamide
  • N-(2-ethylphenyl)-2-(5-ketopyrido[2,3-b][1,5]benzothiazepin-6-yl)acetamide
  • N-(2-ethylphenyl)-2-(5-oxopyrido[2,3-b][1,5]benzothiazepin-6-yl)ethanamide
  • G290-0049
  • NCGC00130156-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens thyroid hormone receptor, beta Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni hypothetical protein Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum ko:K08362 nuclear receptor, subfamily 1, group A, member 2, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma mansoni thyroid hormone receptor Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum expressed protein Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal Get druggable targets OG5_134830 All targets in OG5_134830
Echinococcus multilocularis thyroid hormone receptor alpha Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
Schistosoma japonicum Thyroid hormone receptor alpha, putative Get druggable targets OG5_134830 All targets in OG5_134830
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi photoreceptor-specific nuclear receptor thyroid hormone receptor, beta 461 aa 414 aa 24.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0034 0.0176 0.0176
Entamoeba histolytica hypothetical protein 0.0043 0.0915 0.5
Brugia malayi RNA binding protein 0.0063 0.2369 0.466
Entamoeba histolytica hypothetical protein 0.0043 0.0915 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.0099 0.5082 1
Echinococcus multilocularis isocitrate dehydrogenase 0.0034 0.0176 0.0176
Brugia malayi isocitrate dehydrogenase 0.0034 0.0176 0.0346
Loa Loa (eye worm) isocitrate dehydrogenase 0.0034 0.0176 0.0346
Brugia malayi hypothetical protein 0.0043 0.0915 0.1801
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0176 0.0176
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0099 0.5082 1
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Loa Loa (eye worm) TAR-binding protein 0.0063 0.2369 0.466
Entamoeba histolytica hypothetical protein 0.0043 0.0915 0.5
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0176 0.5
Echinococcus granulosus tar DNA binding protein 0.0063 0.2369 0.2608
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2369 0.2369
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0034 0.0176 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.273 0.5371
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0915 0.0915
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2369 0.2369
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2369 0.2369
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0176 0.5
Brugia malayi TAR-binding protein 0.0063 0.2369 0.466
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0915 0.0915
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0176 0.5
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0034 0.0176 0.5
Loa Loa (eye worm) RNA binding protein 0.0063 0.2369 0.466
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0099 0.5082 1
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0034 0.0176 0.5
Entamoeba histolytica hypothetical protein 0.0043 0.0915 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0176 0.0176
Echinococcus granulosus Mitotic checkpoint protein PRCC C terminal 0.0152 0.9082 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2369 0.2369
Schistosoma mansoni tar DNA-binding protein 0.0063 0.2369 0.2369
Brugia malayi latrophilin 2 splice variant baaae 0.0068 0.273 0.5371
Schistosoma mansoni hypothetical protein 0.0068 0.273 0.273
Schistosoma mansoni thyroid hormone receptor 0.0164 1 1
Echinococcus multilocularis Mitotic checkpoint protein PRCC, C terminal 0.0152 0.9082 0.9082
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.2369 0.466
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.2369 0.466
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0915 0.1008
Schistosoma mansoni hypothetical protein 0.0043 0.0915 0.0915
Schistosoma mansoni hypothetical protein 0.0152 0.9082 0.9082
Toxoplasma gondii isocitrate dehydrogenase 0.0034 0.0176 0.5
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0034 0.0176 0.5
Brugia malayi Isocitrate dehydrogenase 0.0034 0.0176 0.0346
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0034 0.0176 0.0176
Loa Loa (eye worm) hypothetical protein 0.0099 0.5082 1
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0034 0.0176 0.5
Echinococcus multilocularis tar DNA binding protein 0.0063 0.2369 0.2369
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0034 0.0176 0.0193
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0034 0.0176 0.0176
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0034 0.0176 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.0089 um PUBCHEM_BIOASSAY: Total Fluorescence Counterscreen for Inhibitors of the Interaction of Thyroid Hormone Receptor and Steroid Receptor Coregulator 2. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 14.581 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of mutant isocitrate dehydrogenase 1 (IDH1): qHTS. (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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