Detailed information for compound 660337

Basic information

Technical information
  • TDR Targets ID: 660337
  • Name: methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5 -dimethoxybenzoate
  • MW: 384.179 | Formula: C15H14BrNO6
  • H donors: 1 H acceptors: 2 LogP: 3.53 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(=O)c1cc(OC)c(cc1NC(=O)c1ccc(o1)Br)OC
  • InChi: 1S/C15H14BrNO6/c1-20-11-6-8(15(19)22-3)9(7-12(11)21-2)17-14(18)10-4-5-13(16)23-10/h4-7H,1-3H3,(H,17,18)
  • InChiKey: JTEQIHPCCMCEPM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • methyl 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethoxy-benzoate
  • 2-[[(5-bromo-2-furyl)-oxomethyl]amino]-4,5-dimethoxybenzoic acid methyl ester
  • 2-[(5-bromofuran-2-carbonyl)amino]-4,5-dimethoxy-benzoic acid methyl ester
  • methyl 2-[(5-bromofuran-2-yl)carbonylamino]-4,5-dimethoxy-benzoate
  • ZINC00639375
  • MLS000114039
  • SMR000109929
  • AO-081/41933658
  • STK124710

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
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
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
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
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
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:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
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 %
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
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.3889 0.3889
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.1507 0.043
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.5259 0.5259
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0045 0.1125 0.5
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.5259 0.5259
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.1507 0.043
Schistosoma mansoni terminal deoxycytidyl transferase 0.0047 0.1507 0.1507
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3889 0.3476
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.3889 0.3889
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0633 0.0633
Loa Loa (eye worm) hypothetical protein 0.006 0.5259 0.5259
Brugia malayi hypothetical protein 0.0043 0.0633 0.0633
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0047 0.1507 0.1507
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.5259 0.5259
Trypanosoma cruzi DNA polymerase eta, putative 0.0077 1 1
Echinococcus multilocularis dna polymerase eta 0.0077 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.3889 0.3476
Trypanosoma brucei DNA polymerase eta, putative 0.0077 1 1
Leishmania major DNA polymerase kappa, putative 0.0047 0.1507 0.043
Loa Loa (eye worm) hypothetical protein 0.0077 1 1
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0047 0.1507 0.0933
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.1507 0.1507
Leishmania major DNA polymerase eta, putative 0.0077 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0047 0.1507 0.5
Echinococcus multilocularis dna polymerase kappa 0.0047 0.1507 0.0933
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.1507 0.043
Entamoeba histolytica deoxycytidyl transferase, putative 0.0047 0.1507 1
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.1507 0.5
Schistosoma mansoni DNA polymerase eta 0.0077 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.1507 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3889 0.3476
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0047 0.1507 0.0933
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0047 0.1507 0.1507
Mycobacterium tuberculosis Conserved hypothetical protein 0.0047 0.1507 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3889 0.3889
Echinococcus granulosus dna polymerase kappa 0.0047 0.1507 0.0933
Echinococcus granulosus dna polymerase eta 0.0077 1 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.3889 0.3476
Schistosoma mansoni hypothetical protein 0.0043 0.0633 0.0633
Giardia lamblia DINP protein human, muc B family 0.0047 0.1507 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0047 0.1507 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.1507 0.043
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3889 0.3889
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0047 0.1507 0.043
Trichomonas vaginalis DNA polymerase eta, putative 0.0047 0.1507 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.3889 0.3889

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 1.5849 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.8356 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) 10 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 11.2202 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) 12.5893 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (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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