Detailed information for compound 1278458

Basic information

Technical information
  • TDR Targets ID: 1278458
  • Name: (2E)-2-[(3-methylphenyl)methylidene]-3-oxo-N- (2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine -6-carboxamide
  • MW: 407.529 | Formula: C23H25N3O2S
  • H donors: 2 H acceptors: 2 LogP: 3.71 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1cccc(c1)/C=c\1/sc2ccc(cc2[nH]c1=O)C(=O)NCCN1CCCC1
  • InChi: 1S/C23H25N3O2S/c1-16-5-4-6-17(13-16)14-21-23(28)25-19-15-18(7-8-20(19)29-21)22(27)24-9-12-26-10-2-3-11-26/h4-8,13-15H,2-3,9-12H2,1H3,(H,24,27)(H,25,28)/b21-14+
  • InChiKey: LPJFPKOKZZHARA-KGENOOAVSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2E)-2-[(3-methylphenyl)methylene]-3-oxo-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide
  • (2E)-2-[(3-methylphenyl)methylene]-3-oxo-N-(2-1-pyrrolidinylethyl)-4H-1,4-benzothiazine-6-carboxamide
  • (2E)-3-keto-2-(3-methylbenzylidene)-N-(2-pyrrolidin-1-ylethyl)-4H-1,4-benzothiazine-6-carboxamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens geminin, DNA replication inhibitor Starlite/ChEMBL No references
Homo sapiens microphthalmia-associated transcription factor Starlite/ChEMBL No references
Homo sapiens ataxin 2 Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Homo sapiens glycoprotein hormones, alpha polypeptide Starlite/ChEMBL No references
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis transcription factor eb Get druggable targets OG5_133408 All targets in OG5_133408
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein Get druggable targets OG5_133408 All targets in OG5_133408
Brugia malayi Helix-loop-helix DNA-binding domain containing protein Get druggable targets OG5_133408 All targets in OG5_133408
Echinococcus granulosus transcription factor eb Get druggable targets OG5_133408 All targets in OG5_133408
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133408 All targets in OG5_133408
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 %
Brugia malayi Hypothetical 65.5 kDa Trp-Asp repeats containing protein F02E8.5 inchromosome X geminin, DNA replication inhibitor 209 aa 176 aa 27.8 %
Toxoplasma gondii intraflagellar transport protein 172, putative glycoprotein hormones, alpha polypeptide 116 aa 94 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Helix-loop-helix DNA-binding domain containing protein 0.013 0.5456 0.8184
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.015 0.6667 0.5
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.005 0.0526 0.0142
Toxoplasma gondii glucose-6-phosphate 1-dehydrogenase 0.015 0.6667 1
Echinococcus multilocularis glucose 6 phosphate 1 dehydrogenase 0.015 0.6667 0.2665
Brugia malayi glucose-6-phosphate dehydrogenase 0.015 0.6667 1
Schistosoma mansoni hypothetical protein 0.0205 1 1
Leishmania major glucose-6-phosphate 1-dehydrogenase, putative 0.015 0.6667 0.5
Plasmodium vivax glucose-6-phosphate 1-dehydrogenase, putative 0.015 0.6667 0.5
Trichomonas vaginalis glucosamine-6-phosphate isomerase, putative 0.015 0.6667 0.5
Schistosoma mansoni hypothetical protein 0.0205 1 1
Trypanosoma brucei glucose-6-phosphate 1-dehydrogenase 0.015 0.6667 0.5
Treponema pallidum glucose-6-phosphate 1-dehydrogenase 0.015 0.6667 0.5
Loa Loa (eye worm) hypothetical protein 0.013 0.5417 0.8125
Mycobacterium ulcerans glucose-6-phosphate 1-dehydrogenase 0.015 0.6667 1
Loa Loa (eye worm) hypothetical protein 0.006 0.1165 0.1748
Trypanosoma cruzi glucose-6-phosphate 1-dehydrogenase, putative 0.015 0.6667 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.1165 0.1748
Trichomonas vaginalis 6-phosphogluconolactonase, putative 0.015 0.6667 0.5
Loa Loa (eye worm) helix-loop-helix DNA-binding domain-containing protein 0.013 0.5417 0.8125
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.1165 0.1748
Loa Loa (eye worm) glucose-6-phosphate dehydrogenase 0.015 0.6667 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.1165 0.1748
Schistosoma mansoni glucose-6-phosphate 1-dehydrogenase 0.015 0.6667 0.6667
Echinococcus granulosus glucose 6 phosphate 1 dehydrogenase 0.015 0.6667 0.2665
Echinococcus multilocularis geminin 0.0205 1 1
Giardia lamblia Glucose-6-phosphate 1-dehydrogenase 0.015 0.6667 0.5
Chlamydia trachomatis glucose-6-phosphate 1-dehydrogenase 0.015 0.6667 0.5
Plasmodium falciparum glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase 0.015 0.6667 0.5
Mycobacterium tuberculosis Probable glucose-6-phosphate 1-dehydrogenase Zwf2 (G6PD) 0.0052 0.0669 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) = 18.377 uM PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944] ChEMBL. No reference
AC50 (functional) = 18.377 uM PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set4. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944] ChEMBL. No reference
AC50 (functional) = 18.377 uM PUBCHEM_BIOASSAY: MITF Measured in Cell-Based System Using Plate Reader - 2084-01_Inhibitor_DoseNoFile_CherryPick_Activity_Set3. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944] ChEMBL. No reference
AC50 (functional) = 21.057 uM PUBCHEM_BIOASSAY: MITF: Counter assay: A375 proliferation Measured in Cell-Based System Using Plate Reader - 2084-03_Inhibitor_Dose_DryPowder_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944] ChEMBL. No reference
AC50 (functional) = 21.057 uM PUBCHEM_BIOASSAY: MITF: Counter assay: A375 proliferation Measured in Cell-Based System Using Plate Reader - 2084-03_Inhibitor_Dose_CherryPick_Activity_Set2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488944] ChEMBL. No reference
EC50 (functional) 80 uM PubChem BioAssay. Dose response confirmation of small molecule activators of alpha dystroglycan glycosylation. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 20 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS for the identification of UBC13 Polyubiquitin Inhibitors via a TR-FRET Assay. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID485273, AID485343, AID493182] ChEMBL. No reference
Potency (functional) 6.5733 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 uM PubChem BioAssay. qHTS for Activators of Integrin-Mediated Alleviation for Muscular Dystrophy. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.5821 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in SW480 colon adenocarcinoma cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 22.3872 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) 23.1093 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] ChEMBL. No reference
Potency (functional) 28.1838 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 31.6228 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 35.4813 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) 35.4813 uM PubChem BioAssay. qHTS for Inhibitors of Vif-A3G Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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