Detailed information for compound 1487676

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 241.312 | Formula: C13H11N3S
  • H donors: 2 H acceptors: 0 LogP: 2.44 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC(=S)NN=C1Cc2c3c1cccc3ccc2
  • InChi: 1S/C13H11N3S/c14-13(17)16-15-11-7-9-5-1-3-8-4-2-6-10(11)12(8)9/h1-6H,7H2,(H3,14,16,17)
  • InChiKey: QAETZHRJCLMRLK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens SMAD family member 2 Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens acid phosphatase 1, soluble Starlite/ChEMBL No references
Homo sapiens apolipoprotein B mRNA editing enzyme, catalytic polypeptide-like 3D 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
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein Get druggable targets OG5_127571 All targets in OG5_127571
Candida albicans 3' exon of potential Low molecular weight phosphoTyrosine Phosphatase gene Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Loa Loa (eye worm) transcription factor SMAD2 Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) phosphotyrosine protein phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Onchocerca volvulus Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
Brugia malayi MH2 domain containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Loa Loa (eye worm) MH2 domain-containing protein Get druggable targets OG5_131716 All targets in OG5_131716
Candida albicans C terminus of potential Low molecular weight phosphoTyrosine Phosphatase Get druggable targets OG5_127571 All targets in OG5_127571
Entamoeba histolytica protein tyrosine phosphatase, putative Get druggable targets OG5_127571 All targets in OG5_127571
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable acyl-[acyl-carrier protein] desaturase DesA1 (acyl-[ACP] desaturase) (stearoyl-ACP desaturase) (protein Des) acid phosphatase 1, soluble 112 aa 107 aa 24.3 %
Brugia malayi MH2 domain containing protein SMAD family member 2 467 aa 405 aa 31.6 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0918 0.0918
Brugia malayi hypothetical protein 0.0182 0.7621 0.7621
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 1 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0 0.5
Leishmania major hypothetical protein, conserved 0.007 0.1435 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0144 0.5521 0.5068
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 1 1
Schistosoma mansoni transcription factor LCR-F1 0.0043 0 0.5
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0918 0.0918
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.007 0.1435 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.1435 0.5
Schistosoma mansoni hypothetical protein 0.0043 0 0.5
Onchocerca volvulus 0.0226 1 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0226 1 1
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0226 1 1
Trypanosoma cruzi hypothetical protein, conserved 0.007 0.1435 0.5
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0226 1 0.5
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 1 1
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0226 1 1
Loa Loa (eye worm) transcription factor SMAD2 0.0144 0.5521 0.5068
Brugia malayi MH2 domain containing protein 0.0144 0.5521 0.5521
Loa Loa (eye worm) hypothetical protein 0.0182 0.7621 0.738
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0226 1 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0 0.5
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0226 1 1
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0156 0.6183 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) 4.94 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, in an orthogonal absorbance-based assay. (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) 80 uM PubChem BioAssay. Dose response confirmation of small molecule inhibitors of Low Molecular Weight Protein Tyrosine Phosphatase, LMPTP, via a fluorescence intensity assay. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 1.4125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 3.2643 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) 3.5481 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Vif-A3F Interactions: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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