Detailed information for compound 1517794

Basic information

Technical information
  • TDR Targets ID: 1517794
  • Name: (E)-N-[2-[(2-bromophenyl)amino]-2-oxoethyl]-3 -(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl) -N-methylprop-2-enamide
  • MW: 461.306 | Formula: C21H21BrN2O5
  • H donors: 1 H acceptors: 2 LogP: 3.09 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(/C=C/C(=O)N(CC(=O)Nc2ccccc2Br)C)cc2c1OCCO2
  • InChi: 1S/C21H21BrN2O5/c1-24(13-19(25)23-16-6-4-3-5-15(16)22)20(26)8-7-14-11-17(27-2)21-18(12-14)28-9-10-29-21/h3-8,11-12H,9-10,13H2,1-2H3,(H,23,25)/b8-7+
  • InChiKey: FFRHKCSOWUUBGG-BQYQJAHWSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (E)-N-[2-[(2-bromophenyl)amino]-2-oxo-ethyl]-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-prop-2-enamide
  • (E)-N-[2-[(2-bromophenyl)amino]-2-keto-ethyl]-3-(8-methoxy-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methyl-acrylamide
  • T5536400

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei pyruvate dehydrogenase E1 beta subunit, putative 0.0045 0.747 1
Chlamydia trachomatis pyruvate dehydrogenase subunit beta 0.0045 0.747 1
Wolbachia endosymbiont of Brugia malayi pyruvate dehydrogenase subunit beta 0.0045 0.747 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0035 0.4707 0.6302
Echinococcus multilocularis transketolase 0.0035 0.4707 0.4707
Trypanosoma cruzi transketolase, putative 0.0035 0.4707 0.6302
Toxoplasma gondii pyruvate dehydrogenase E1 component, beta subunit, putative 0.0035 0.4707 0.6302
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0045 0.747 1
Chlamydia trachomatis transketolase 0.0035 0.4707 0.6302
Onchocerca volvulus 0.0033 0.4441 0.5
Toxoplasma gondii 1-deoxy-D-xylulose-5-phosphate synthase 0.0035 0.4707 0.6302
Leishmania major pyruvate dehydrogenase E1 beta subunit, putative 0.0045 0.747 1
Loa Loa (eye worm) hypothetical protein 0.0045 0.747 0.747
Entamoeba histolytica transketolase, putative 0.0035 0.4707 0.5
Leishmania major transketolase 0.0035 0.4707 0.6302
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Plasmodium falciparum pyruvate dehydrogenase E1 component subunit beta 0.0045 0.747 1
Plasmodium vivax 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0035 0.4707 0.6302
Loa Loa (eye worm) 2-oxoisovalerate dehydrogenase subunit beta 0.0035 0.4707 0.4707
Mycobacterium ulcerans pyruvate dehydrogenase E1 component subunit PdhB 0.0035 0.4707 1
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, mitochondrial 0.0045 0.747 0.747
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE SYNTHASE DXS1 (1-DEOXYXYLULOSE-5-PHOSPHATE SYNTHASE) (DXP SYNTHASE) (DXPS) 0.0035 0.4707 1
Wolbachia endosymbiont of Brugia malayi transketolase 0.0035 0.4707 0.6302
Mycobacterium ulcerans 1-deoxy-D-xylulose-5-phosphate synthase 0.0035 0.4707 1
Trypanosoma brucei chrX additional, unordered contigs 0.0035 0.4707 0.6302
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Echinococcus granulosus transketolase 0.0035 0.4707 0.4707
Loa Loa (eye worm) hypothetical protein 0.0035 0.4707 0.4707
Schistosoma mansoni pyruvate dehydrogenase (lipoamide) 0.0045 0.747 0.747
Plasmodium falciparum 2-oxoisovalerate dehydrogenase subunit beta, mitochondrial, putative 0.0035 0.4707 0.6302
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0035 0.4707 0.6302
Trichomonas vaginalis transketolase, putative 0.0035 0.4707 0.5
Brugia malayi pyruvate dehydrogenase E1 component beta subunit, putative 0.0045 0.747 0.747
Trypanosoma cruzi pyruvate dehydrogenase E1 beta subunit, putative 0.0045 0.747 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 1 1
Echinococcus granulosus pyruvate dehydrogenase 0.0045 0.747 0.747
Mycobacterium leprae Probable transketolase Tkt (TK) 0.0035 0.4707 1
Trypanosoma cruzi transketolase, putative 0.0035 0.4707 0.6302
Brugia malayi transketolase 0.0035 0.4707 0.4707
Echinococcus multilocularis transketolase 0.0035 0.4707 0.4707
Mycobacterium tuberculosis Transketolase Tkt (TK) 0.0035 0.4707 0.5
Chlamydia trachomatis oxoisovalerate dehydrogenase subunits alpha/beta 0.0039 0.5778 0.7735
Toxoplasma gondii transketolase 0.0035 0.4707 0.6302
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate synthase Dxs1 (1-deoxyxylulose-5-phosphate synthase) (DXP synthase) (DXPS) 0.0035 0.4707 0.5
Schistosoma mansoni transketolase 0.0035 0.4707 0.4707
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate synthase 0.0035 0.4707 0.6302
Plasmodium vivax pyruvate dehydrogenase E1 component subunit beta, putative 0.0045 0.747 1
Treponema pallidum 1-deoxy-D-xylulose-5-phosphate synthase 0.0035 0.4707 0.5
Leishmania major 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0035 0.4707 0.6302
Chlamydia trachomatis 1-deoxy-D-xylulose-5-phosphate synthase 0.0035 0.4707 0.6302
Mycobacterium ulcerans transketolase 0.0035 0.4707 1
Schistosoma mansoni transketolase 0.0035 0.4707 0.4707
Brugia malayi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor 0.0035 0.4707 0.4707
Toxoplasma gondii pyruvate dehydrogenase complex subunit PD-HE1Beta 0.0045 0.747 1
Entamoeba histolytica transketolase, putative 0.0035 0.4707 0.5
Trypanosoma brucei transketolase, putative 0.0035 0.4707 0.6302
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate synthase, putative 0.0035 0.4707 0.6302
Echinococcus multilocularis pyruvate dehydrogenase 0.0045 0.747 0.747
Mycobacterium tuberculosis Probable branched-chain keto acid dehydrogenase E1 component, beta subunit BkdB 0.0035 0.4707 0.5
Entamoeba histolytica transketolase, putative 0.0035 0.4707 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 1 1
Trypanosoma cruzi 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0035 0.4707 0.6302
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Entamoeba histolytica transketolase, chloroplast, putative 0.0035 0.4707 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 1 1
Trypanosoma brucei 2-oxoisovalerate dehydrogenase beta subunit, mitochondrial precursor, putative 0.0035 0.4707 0.6302
Echinococcus granulosus transketolase 0.0035 0.4707 0.4707
Loa Loa (eye worm) hypothetical protein 0.0045 0.747 0.747

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 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 (functional) 8.2753 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) 18.526 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) 56.2341 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 79.4328 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] 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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