Detailed information for compound 1272198

Basic information

Technical information
  • TDR Targets ID: 1272198
  • Name: 5-nitro-2-phenylsulfanylpyridine
  • MW: 232.258 | Formula: C11H8N2O2S
  • H donors: 0 H acceptors: 3 LogP: 3.08 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: [O-][N+](=O)c1ccc(nc1)Sc1ccccc1
  • InChi: 1S/C11H8N2O2S/c14-13(15)9-6-7-11(12-8-9)16-10-4-2-1-3-5-10/h1-8H
  • InChiKey: DZMDLSOFHNYXMM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-nitro-2-phenylsulfanyl-pyridine
  • 5-nitro-2-(phenylthio)pyridine
  • AI-204/33265027
  • SR-01000642568-1
  • ZINC00078392
  • SMR000271839
  • MLS000676831
  • 5-nitro-2-(phenylsulfanyl)pyridine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens corticotropin releasing hormone receptor 2 No references
Homo sapiens corticotropin releasing hormone binding protein No references
Homo sapiens muscleblind-like splicing regulator 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_130760 All targets in OG5_130760
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative Get druggable targets OG5_130760 All targets in OG5_130760
Schistosoma japonicum IPR001879,Hormone receptor, extracellular,domain-containing Get druggable targets OG5_130760 All targets in OG5_130760
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 Get druggable targets OG5_130760 All targets in OG5_130760
Echinococcus multilocularis muscleblind protein 1 Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
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 corticotropin releasing hormone receptor 2 438 aa 383 aa 26.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus acetylcholinesterase 0.0438 1 1
Onchocerca volvulus 0.0074 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0438 1 1
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0204 0.3572 0.3572
Loa Loa (eye worm) hypothetical protein 0.018 0.2917 0.2917
Brugia malayi Muscleblind-like protein 0.018 0.2917 0.2917
Onchocerca volvulus 0.0074 0 0.5
Onchocerca volvulus 0.0074 0 0.5
Echinococcus granulosus muscleblind protein 0.018 0.2917 0.2917
Echinococcus granulosus carboxylesterase 5A 0.0438 1 1
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0204 0.3572 0.3572
Echinococcus multilocularis muscleblind protein 1 0.018 0.2917 0.2917
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0438 1 1
Echinococcus granulosus acetylcholinesterase 0.0438 1 1
Echinococcus multilocularis carboxylesterase 5A 0.0438 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0074 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0438 1 1
Onchocerca volvulus 0.0074 0 0.5
Mycobacterium ulcerans carboxylesterase, LipT 0.0074 0 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0074 0 0.5
Loa Loa (eye worm) acetylcholinesterase 1 0.0438 1 1
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0074 0 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0245 0.4701 0.4701
Onchocerca volvulus 0.0074 0 0.5
Echinococcus multilocularis acetylcholinesterase 0.0438 1 1
Loa Loa (eye worm) hypothetical protein 0.0245 0.4701 0.4701
Echinococcus multilocularis muscleblind protein 0.018 0.2917 0.2917
Brugia malayi Carboxylesterase family protein 0.0438 1 1
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0074 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0438 1 1
Loa Loa (eye worm) carboxylesterase 0.0438 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.2917 0.2917
Trichomonas vaginalis spcc417.12 protein, putative 0.0074 0 0.5

Activities

Activity type Activity value Assay description Source Reference
AbsAC40_uM (functional) > 26 uM PUBCHEM_BIOASSAY: Sustained Induction of HSF-1 Measured in Cell-Based System Using Plate Reader - 2038-07_Activator_Dose_CherryPick_Activity. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) > 53 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule agonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
EC50 (functional) > 260 uM PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Retest to Identify Potentiators of Heat Shock Factor 1 (HSF1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493224] ChEMBL. No reference
IC50 (functional) < 0.368 uM PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for small molecule antagonists of the CRF-binding protein and CRF-R2 receptor complex. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) 10 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 23.1093 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 63.0957 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] 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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