Detailed information for compound 1415409

Basic information

Technical information
  • TDR Targets ID: 1415409
  • Name: 4,5-dibromo-N-methyl-N-[(5-methylfuran-2-yl)m ethyl]thiophene-2-carboxamide
  • MW: 393.094 | Formula: C12H11Br2NO2S
  • H donors: 0 H acceptors: 1 LogP: 4.11 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(o1)CN(C(=O)c1sc(c(c1)Br)Br)C
  • InChi: 1S/C12H11Br2NO2S/c1-7-3-4-8(17-7)6-15(2)12(16)10-5-9(13)11(14)18-10/h3-5H,6H2,1-2H3
  • InChiKey: QPLWJDVVSMTEJC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4,5-dibromo-N-methyl-N-[(5-methyl-2-furyl)methyl]thiophene-2-carboxamide
  • 4,5-dibromo-N-methyl-N-[(5-methyl-2-furyl)methyl]-2-thiophenecarboxamide
  • ZINC03376689
  • T5332017

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Human immunodeficiency virus 1 Aberrant vpr protein 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.5 0.5
Trypanosoma brucei unspecified product 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Leishmania major DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.5 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Giardia lamblia DINP protein human, muc B family 0.0023 0.5 0.5
Schistosoma mansoni DNA polymerase eta 0.0023 0.5 0.5
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.5 0.5
Mycobacterium tuberculosis Conserved hypothetical protein 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.5 0.5
Echinococcus multilocularis dna polymerase eta 0.0023 0.5 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0023 0.5 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.5 0.5
Leishmania major DNA polymerase eta, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Echinococcus granulosus dna polymerase eta 0.0023 0.5 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.5 0.5
Entamoeba histolytica deoxycytidyl transferase, putative 0.0023 0.5 0.5
Echinococcus multilocularis dna polymerase kappa 0.0023 0.5 0.5
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.5 0.5
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.5 0.5
Echinococcus granulosus dna polymerase kappa 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.5 0.5
Mycobacterium ulcerans DNA polymerase IV 0.0023 0.5 0.5
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.5 0.5
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.5 0.5
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 14.1254 uM PubChem BioAssay. qHTS Assay for Inhibitors of the HIV-1 protein Vpr. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 15.8489 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 25.1189 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) 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
Potency (functional) = 50.1187 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 50.1187 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Mammalian Selenoprotein Thioredoxin Reductase 1 (TrxR1): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488771] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 3 (EPAC1): primary screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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