Detailed information for compound 834955

Basic information

Technical information
  • TDR Targets ID: 834955
  • Name: N-(2-dimethylaminoethyl)-4-[(4-fluorophenyl)m ethyl]-2,3-dihydro-1,4-benzothiazine-6-carbox amide
  • MW: 373.487 | Formula: C20H24FN3OS
  • H donors: 1 H acceptors: 1 LogP: 3.24 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CCNC(=O)c1ccc2c(c1)N(CCS2)Cc1ccc(cc1)F)C
  • InChi: 1S/C20H24FN3OS/c1-23(2)10-9-22-20(25)16-5-8-19-18(13-16)24(11-12-26-19)14-15-3-6-17(21)7-4-15/h3-8,13H,9-12,14H2,1-2H3,(H,22,25)
  • InChiKey: DOMYRWFGLHVXKS-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-(2-dimethylaminoethyl)-4-(4-fluorobenzyl)-2,3-dihydro-1,4-benzothiazine-6-carboxamide
  • MLS000118849
  • SMR000095789

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references
Bacillus anthracis Anthrax lethal factor 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
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0615 0.0163
Schistosoma mansoni hypothetical protein 0.0019 0.0615 0.0163
Plasmodium falciparum thioredoxin reductase 0.0048 0.2385 1
Echinococcus granulosus tar DNA binding protein 0.0064 0.3386 0.3068
Loa Loa (eye worm) transcription factor SMAD2 0.012 0.6879 1
Schistosoma mansoni hypothetical protein 0.0041 0.1981 0.1595
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0615 0.0638
Plasmodium vivax thioredoxin reductase, putative 0.0048 0.2385 1
Schistosoma mansoni hypothetical protein 0.0019 0.0615 0.0163
Entamoeba histolytica hypothetical protein 0.0036 0.168 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.3158 0.4438
Leishmania major trypanothione reductase 0.0048 0.2385 1
Mycobacterium tuberculosis Probable dehydrogenase 0.0109 0.6161 0.8837
Schistosoma mansoni hypothetical protein 0.0019 0.0615 0.0163
Treponema pallidum NADH oxidase 0.0017 0.0459 0.5
Loa Loa (eye worm) hypothetical protein 0.006 0.3158 0.4059
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0017 0.0459 0.5
Loa Loa (eye worm) TAR-binding protein 0.0064 0.3386 0.4424
Giardia lamblia NADH oxidase lateral transfer candidate 0.0017 0.0459 1
Echinococcus multilocularis thioredoxin glutathione reductase 0.0048 0.2385 0.2019
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0615 0.0163
Brugia malayi MH2 domain containing protein 0.012 0.6879 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0459 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0036 0.168 0.128
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.0121 0.6911 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3386 0.3068
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0017 0.0459 0.1924
Toxoplasma gondii NADPH-glutathione reductase 0.0017 0.0459 0.1924
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.3158 0.4059
Mycobacterium tuberculosis Probable reductase 0.0109 0.6161 0.8837
Loa Loa (eye worm) thioredoxin reductase 0.0048 0.2385 0.2826
Entamoeba histolytica hypothetical protein 0.0036 0.168 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0017 0.0459 1
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.1981 0.2679
Brugia malayi hypothetical protein 0.0036 0.168 0.223
Plasmodium vivax glutathione reductase, putative 0.0048 0.2385 1
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0615 0.0163
Loa Loa (eye worm) RNA binding protein 0.0064 0.3386 0.4424
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0109 0.6161 0.8837
Schistosoma mansoni transcription factor LCR-F1 0.0036 0.168 0.128
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0017 0.0459 0.5
Brugia malayi RNA binding protein 0.0064 0.3386 0.478
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0017 0.0459 0.5
Schistosoma mansoni hypothetical protein 0.0019 0.0615 0.0163
Trichomonas vaginalis mercuric reductase, putative 0.0017 0.0459 1
Plasmodium falciparum glutathione reductase 0.0048 0.2385 1
Trypanosoma brucei trypanothione reductase 0.0048 0.2385 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0121 0.6911 1
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3386 0.3068
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0036 0.168 0.128
Brugia malayi glutathione reductase 0.0048 0.2385 0.3284
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0048 0.2385 0.2985
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0615 0.0163
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0109 0.6161 0.8837
Loa Loa (eye worm) MH2 domain-containing protein 0.012 0.6879 1
Loa Loa (eye worm) glutathione reductase 0.0048 0.2385 0.2826
Trypanosoma cruzi trypanothione reductase, putative 0.0048 0.2385 1
Schistosoma mansoni hypothetical protein 0.0171 1 1
Entamoeba histolytica hypothetical protein 0.0036 0.168 0.5
Echinococcus multilocularis geminin 0.0171 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0121 0.6911 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0615 0.0638
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0064 0.3386 0.4424
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3386 0.3068
Brugia malayi TAR-binding protein 0.0064 0.3386 0.478
Loa Loa (eye worm) hypothetical protein 0.0041 0.1981 0.218
Brugia malayi Thioredoxin reductase 0.0048 0.2385 0.3284
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.0121 0.6911 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0017 0.0459 0.0405
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.3158 0.4438
Echinococcus granulosus GPCR family 2 0.0019 0.0615 0.0163
Schistosoma mansoni hypothetical protein 0.0171 1 1
Echinococcus multilocularis GPCR, family 2 0.0019 0.0615 0.0163
Brugia malayi RNA recognition motif domain containing protein 0.0064 0.3386 0.478
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0109 0.6161 0.8837
Echinococcus granulosus thioredoxin glutathione reductase 0.0048 0.2385 0.2019
Echinococcus multilocularis tar DNA binding protein 0.0064 0.3386 0.3068
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3386 0.3068
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0109 0.6161 0.8837
Toxoplasma gondii thioredoxin reductase 0.0048 0.2385 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0017 0.0459 0.5
Schistosoma mansoni hypothetical protein 0.0036 0.168 0.128
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0017 0.0459 0.5
Entamoeba histolytica hypothetical protein 0.0036 0.168 0.5
Schistosoma mansoni tar DNA-binding protein 0.0064 0.3386 0.3068

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.1623 um PUBCHEM_BIOASSAY: qHTS Assay for Anthrax Lethal Toxin Internalization. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.2753 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 8.9125 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) 22.3872 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) 22.3872 uM PUBCHEM_BIOASSAY: qHTS Assay for Substrates of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-7. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 997 ] ChEMBL. No reference
Potency (functional) = 25.1189 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Human alpha-Glucosidase as a Potential Chaperone Treatment of Pompe Disease. (Class of assay: confirmatory) [Related pubchem assays: 1467, 2100, 2112, 1473, 1466 ] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. Inhibitors of Secretory Acid Sphingomyelinase (S-ASM): qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 28.1838 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase). (Class of assay: confirmatory) [Related pubchem assays: 2429 (Confirmation qHTS Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2407 (Probe Development Summary for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase)), 2427 (Thermal Shift Assay for Inhibitors of HPGD (15-Hydroxyprostaglandin Dehydrogenase))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Human Jumonji Domain Containing 2E (JMJD2E). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Allosteric/Competitive Inhibitors of Caspase-1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Activators of Human alpha-Galactosidase From Spleen Homogenate. (Class of assay: confirmatory) [Related pubchem assays: 1472, 1467 ] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS assay for re-activators of p53 using a Luc reporter. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504709] ChEMBL. No reference
Potency (functional) 44.6684 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

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23
Homo sapiens 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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