Detailed information for compound 334248

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 341.18 | Formula: C12H9BrN2O3S
  • H donors: 1 H acceptors: 2 LogP: 2.4 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC1=CS[C@@](c2n1c(=O)on2)(O)c1ccc(cc1)Br
  • InChi: 1S/C12H9BrN2O3S/c1-7-6-19-12(17,8-2-4-9(13)5-3-8)10-14-18-11(16)15(7)10/h2-6,17H,1H3/t12-/m0/s1
  • InChiKey: BQAKEYSLSCKIOQ-LBPRGKRZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 cruzi nitroreductase 0.0629 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Entamoeba histolytica hypothetical protein 0.0055 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Giardia lamblia Nitroreductase family protein 0.0055 0 0.5
Trypanosoma brucei nitroreductase 0.0629 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Mycobacterium tuberculosis Conserved protein Acg 0.0055 0 0.5
Mycobacterium tuberculosis Putative oxidoreductase 0.0055 0 0.5
Mycobacterium ulcerans nitroreductase 0.0055 0 0.5
Giardia lamblia Nitroreductase Fd-NR2 0.0055 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Mycobacterium ulcerans oxidoreductase 0.0055 0 0.5
Mycobacterium ulcerans F420-0--gamma-glutamyl ligase 0.0055 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Mycobacterium tuberculosis Probable F420 biosynthesis protein FbiB 0.0055 0 0.5
Mycobacterium ulcerans nitroreductase 0.0055 0 0.5
Mycobacterium leprae Possible oxidoreductase 0.0055 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Mycobacterium leprae Probable F420 biosynthesis protein FbiB 0.0055 0 0.5
Trypanosoma cruzi nitroreductase 0.0629 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Entamoeba histolytica nitroreductase family protein 0.0055 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0055 0 0.5
Giardia lamblia Nitroreductase family protein fused to ferredoxin domain Fd-NR1 0.0055 0 0.5
Mycobacterium ulcerans nitroreductase 0.0055 0 0.5
Entamoeba histolytica nitroreductase family protein 0.0055 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Mycobacterium tuberculosis Conserved protein 0.0055 0 0.5
Mycobacterium tuberculosis Possible oxidoreductase 0.0055 0 0.5
Onchocerca volvulus Iodotyrosine dehalogenase 1 homolog 0.0055 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0055 0 0.5
Brugia malayi nitroreductase family protein 0.0055 0 0.5
Mycobacterium ulcerans nitroreductase 0.0055 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0055 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0055 0 0.5
Entamoeba histolytica nitroreductase family protein 0.0055 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Decrease (functional) = 12 % Vasorelaxant activity determined by percentage inhibition of calcium-induced contraction on K+ depolarized guinea pig aortic strip at 5x10E-5 M ChEMBL. 15801835
Decrease (functional) = 18 % Negative chronotropic activity was determined as percent decrease in the artial rate in spontaneously beating guinea pig artium at 5x10E-5 M (n=6-8) ChEMBL. 15801835
Decrease (functional) = 97 % Negative inotropic activity of the compound was determined as decrease in the developed tension in isolated guinea pig left artium at 5x10E-5 M (n=4-6) ChEMBL. 15801835
EC50 (functional) = 0.32 uM Negative inotropic potency of the compound was determined as decrease in the developed tension in isolated guinea pig left artium ChEMBL. 15801835

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

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.