Detailed information for compound 1442813

Basic information

Technical information
  • TDR Targets ID: 1442813
  • Name: ZINC06681994
  • MW: 356.238 | Formula: C13H14BrN3O2S
  • H donors: 0 H acceptors: 3 LogP: 3.15 Rotable bonds: 1
    Rule of 5 violations (Lipinski): 1
  • SMILES: BrC1CNC2C(C1)NC1N2C(=O)/C(=C/c2ccco2)/S1
  • InChi: 1S/C13H6BrN3O2S/c14-7-4-9-11(15-6-7)17-12(18)10(20-13(17)16-9)5-8-2-1-3-19-8/h1-6H/b10-5-
  • InChiKey: OJWCRZGASOCMRF-YHYXMXQVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • MLS-0091940.0001

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens protein tyrosine phosphatase, non-receptor type 7 Starlite/ChEMBL No references
Rattus norvegicus Dual specificity protein phosphatase 6 Starlite/ChEMBL No references
Homo sapiens dual specificity phosphatase 3 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica dual specificity protein phosphatase, putative Get druggable targets OG5_134995 All targets in OG5_134995
Trichomonas vaginalis pps1 dual specificty phosphatase, putative Get druggable targets OG5_134995 All targets in OG5_134995
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei kinetoplastid-specific dual specificity phosphatase, putative dual specificity phosphatase 3 185 aa 182 aa 25.3 %
Echinococcus granulosus receptor type tyrosine protein phosphatase protein tyrosine phosphatase, non-receptor type 7 434 aa 400 aa 24.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi NAD-dependent deacetylase SIRT1 0.2601 0.659 0.658
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0812 0.2039 0.0339
Giardia lamblia Hypothetical protein 0.3941 1 1
Loa Loa (eye worm) transcriptional regulator 0.3941 1 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.3941 1 1
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0812 0.2039 0.5
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.2601 0.659 0.5717
Schistosoma mansoni chromatin regulatory protein sir2 0.0812 0.2039 0.2039
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.3941 1 1
Giardia lamblia NAD-dependent histone deacetylase Sir2 0.2601 0.659 0.5717
Loa Loa (eye worm) hypothetical protein 0.2601 0.659 0.658
Schistosoma mansoni chromatin regulatory protein sir2 0.0812 0.2039 0.2039
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0812 0.2039 0.0339
Loa Loa (eye worm) transcriptional regulator 0.0812 0.2039 0.2015
Leishmania major silent information regulator 2, putative 0.3941 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.0812 0.2039 0.2039
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.3941 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0812 0.2039 0.0339
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0812 0.2039 0.0339
Plasmodium vivax hypothetical protein, conserved 0.0812 0.2039 0.5
Mycobacterium ulcerans Sir2-like regulatory protein 0.0812 0.2039 0.5
Plasmodium vivax NAD-dependent deacetylase, putative 0.0812 0.2039 0.5
Schistosoma mansoni chromatin regulatory protein sir2 0.2601 0.659 0.659
Loa Loa (eye worm) hypothetical protein 0.1789 0.4523 0.4507
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.2601 0.659 0.5862
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.3941 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.3941 1 1
Echinococcus granulosus chromatin regulatory protein sir2 0.3941 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.2601 0.659 0.5862
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.3941 1 1
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0812 0.2039 0.0339
Toxoplasma gondii histone deacetylase SIR2 0.0812 0.2039 0.5
Schistosoma mansoni chromatin regulatory protein sir2 0.3941 1 1
Loa Loa (eye worm) sirtuin 4 0.0812 0.2039 0.2015
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0812 0.2039 0.0339
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0812 0.2039 0.5
Mycobacterium ulcerans NAD-dependent deacetylase 0.0812 0.2039 0.5
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.3941 1 1
Brugia malayi transcriptional regulator, Sir2 family protein 0.0812 0.2039 0.2015
Entamoeba histolytica NAD-dependent deacetylase 1, putative 0.0812 0.2039 0.0339
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0812 0.2039 0.0339
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.2601 0.659 0.5862
Schistosoma mansoni chromatin regulatory protein sir2 0.3941 1 1
Toxoplasma gondii histone deacetylase SIR2-like 0.0812 0.2039 0.5
Trypanosoma brucei Silent information regulator 2 related protein 1 0.3941 1 1
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.2601 0.659 0.5717
Loa Loa (eye worm) transcriptional regulator 0.0812 0.2039 0.2015
Echinococcus multilocularis chromatin regulatory protein sir2 0.3941 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.3941 1 1
Schistosoma mansoni chromatin regulatory protein sir2 0.3941 1 1
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0812 0.2039 0.5
Brugia malayi transcriptional regulator, Sir2 family protein 0.0812 0.2039 0.2015
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.2601 0.659 0.5862

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.127 uM PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1059, AID1077, AID2085, AID2134, AID435032, AID521] ChEMBL. No reference
IC50 (binding) = 0.345 uM PUBCHEM_BIOASSAY: MOA VHR1 Fluorescent secondary assay for identification of redox-state modulating compounds. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1957] ChEMBL. No reference
IC50 (functional) = 0.543 um PUBCHEM_BIOASSAY: In Vitro HePTP Dose Response Colorimetric Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays: 521 ] ChEMBL. No reference
IC50 (functional) = 1.23 uM PUBCHEM_BIOASSAY: SAR VHR1 Fluorescent Assay for In Vitro dose response studies. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1654, AID1661, AID1878, AID1992, AID2004, AID2070, AID2085] ChEMBL. No reference
IC50 (binding) = 4.4 uM PUBCHEM_BIOASSAY: MKP-3 in vitro secondary assay for identification of irreversible and slow-binding inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1054, AID1055, AID425, AID553, AID566] ChEMBL. No reference
IC50 (functional) = 6.583 uM PUBCHEM_BIOASSAY: In Vitro MKP-3 Dose Response Assay for SAR Study. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1052, AID1661, AID2085, AID2679, AID425, AID553, AID566] ChEMBL. No reference
IC50 (binding) = 27.8 um PUBCHEM_BIOASSAY: GAPDH Dose Response Colorimetric Assay. (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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