Detailed information for compound 315356

Basic information

Technical information
  • TDR Targets ID: 315356
  • Name: 5-(4-methoxyphenyl)dithiole-3-thione
  • MW: 240.365 | Formula: C10H8OS3
  • H donors: 0 H acceptors: 0 LogP: 2.77 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1ssc(=S)c1
  • InChi: 1S/C10H8OS3/c1-11-8-4-2-7(3-5-8)9-6-10(12)14-13-9/h2-6H,1H3
  • InChiKey: KYLIZBIRMBGUOP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-(4-methoxyphenyl)-3-dithiolethione
  • 5-(4-methoxyphenyl)-1,2-dithiole-3-thione
  • Anethole Trithione
  • 532-11-6
  • Anetholtrithion (JAN)
  • Athenentol
  • Athenentol (TN)
  • D01584
  • 3H-1,2-Dithiole-3-thione, 5-(4-methoxyphenyl)-
  • AIDS-008284
  • AIDS008284
  • Anetholdithiolthione
  • 3-(p-Methoxyphenyl)trithione
  • 3H-1,2-DITHIOLE-3-THIONE, 5-(p-METHOXYPHENYL)-
  • 3H-1,2-Dithiole-3-thione, 5-(4-methoxyphenyl)- (9CI)
  • 5-(4-Methoxyphenyl)-3H-1,2-dithiole-3-thione
  • 5-(p-Methoxyphenyl)-1,2-dithiocyclopenten-3-thione
  • 5-(p-Methoxyphenyl)-3H-1,2-dithiole-3-thione
  • 5-19-05-00546 (Beilstein Handbook Reference)
  • Anetholtrithion
  • Anetholtrithion [JAN]
  • BRN 0158393
  • Bilitherap
  • CCRIS 6289
  • EINECS 208-528-5
  • Felviten
  • Halpen
  • Heporal
  • Mucinol
  • SKF 1717
  • Sulfarlem
  • Sulfogal
  • Tiopropen
  • Tiotrifar
  • Trithio-(p-methoxyphenyl)propene
  • Trithioanethole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus RAR-related orphan receptor gamma Starlite/ChEMBL No references
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references
Homo sapiens peroxisome proliferator-activated receptor delta Starlite/ChEMBL No references
Homo sapiens euchromatic histone-lysine N-methyltransferase 2 Starlite/ChEMBL No references
Homo sapiens jun proto-oncogene Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Pre-SET motif family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis jun protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131442 All targets in OG5_131442
Loa Loa (eye worm) pre-SET domain-containing protein family protein Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Echinococcus granulosus Basic leucine zipper bZIP transcription factor Get druggable targets OG5_131442 All targets in OG5_131442
Brugia malayi bZIP transcription factor family protein Get druggable targets OG5_131442 All targets in OG5_131442
Onchocerca volvulus Get druggable targets OG5_131470 All targets in OG5_131470
Trichomonas vaginalis set domain proteins, putative Get druggable targets OG5_131470 All targets in OG5_131470
Echinococcus granulosus jun protein Get druggable targets OG5_131442 All targets in OG5_131442
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi ecdysteroid receptor peroxisome proliferator-activated receptor delta 441 aa 369 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni transcription factor LCR-F1 0.0043 0.0347 0.1596
Entamoeba histolytica hypothetical protein 0.0043 0.0347 0.5
Loa Loa (eye worm) hypothetical protein 0.0099 0.2543 0.2907
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0043 0.0347 0.1132
Schistosoma mansoni hypothetical protein 0.0082 0.1898 1
Brugia malayi hypothetical protein 0.008 0.1787 0.2025
Echinococcus granulosus jun protein 0.0101 0.2653 1
Brugia malayi bZIP transcription factor family protein 0.0101 0.2653 0.3036
Entamoeba histolytica hypothetical protein 0.0043 0.0347 0.5
Brugia malayi Pre-SET motif family protein 0.0251 0.8618 1
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0101 0.2653 1
Entamoeba histolytica hypothetical protein 0.0043 0.0347 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0043 0.0347 0.1308
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0036 0.0053 0.5
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0251 0.8618 1
Trichomonas vaginalis set domain proteins, putative 0.0286 1 0.5
Onchocerca volvulus 0.008 0.1787 0.1743
Entamoeba histolytica hypothetical protein 0.0043 0.0347 0.5
Plasmodium vivax SET domain protein, putative 0.0036 0.0053 0.5
Brugia malayi hypothetical protein 0.0043 0.0347 0.0344
Schistosoma mansoni jun-related protein 0.0082 0.1898 1
Echinococcus multilocularis jun protein 0.0101 0.2653 1
Echinococcus granulosus histone lysine methyltransferase setb 0.0036 0.0053 0.0199
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0101 0.2653 1
Schistosoma mansoni hypothetical protein 0.0043 0.0347 0.1596

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 112.4 IU/L Hepatoprotective activity in Kunming mouse assessed as reduction of CCL4-induced increase of serum ALT level at 2 mg/kg, ip administered 0.5 hrs before CCL4 challenge measured after 16 hrs ChEMBL. 20392547
Activity (functional) = 150.7 IU/L Hepatoprotective activity in Kunming mouse assessed as reduction of CCL4-induced increase of serum ALT level at 1 mg/kg, ip administered 0.5 hrs before CCL4 challenge measured after 16 hrs ChEMBL. 20392547
Activity (functional) = 177.2 IU/L Hepatoprotective activity in Kunming mouse assessed as reduction of CCL4-induced increase of serum ALT level at 4 mg/kg, ip administered 0.5 hrs before CCL4 challenge measured after 16 hrs ChEMBL. 20392547
Activity (functional) = 265.9 IU/L Hepatoprotective activity in Kunming mouse assessed as reduction of CCL4-induced increase of serum AST level at 2 mg/kg, ip administered 0.5 hrs before CCL4 challenge measured after 16 hrs ChEMBL. 20392547
Activity (functional) = 269.6 IU/L Hepatoprotective activity in Kunming mouse assessed as reduction of CCL4-induced increase of serum AST level at 1 mg/kg, ip administered 0.5 hrs before CCL4 challenge measured after 16 hrs ChEMBL. 20392547
Activity (functional) = 407.1 IU/L Hepatoprotective activity in Kunming mouse assessed as reduction of CCL4-induced increase of serum AST level at 4 mg/kg, ip administered 0.5 hrs before CCL4 challenge measured after 16 hrs ChEMBL. 20392547
Inhibition (binding) Competitive inhibition of human PTP1B catalytic subunit assessed as enzyme inactivation at 25 uM after 15 mins by spectrophotometry ChEMBL. 20655236
Log CDGH (functional) = 1 Increased production of growth hormone ChEMBL. 15686952
Log CDQR (functional) = 1.255 Increased quinone reductase specific activity ChEMBL. 15686952
Log CDQR (functional) = 1.255 Increased quinone reductase specific activity ChEMBL. 15686952
logP (ADMET) = 3.82 Partition coefficient (logP) ChEMBL. 15686952
Potency (functional) 2.2387 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) 5.9553 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the peroxisome proliferator-activated receptor delta (PPARd) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 11.2202 um PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 13.3322 uM PubChem BioAssay: Tox21. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 18.9959 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule agonists of the AP-1 signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.0115 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 23.9145 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.5748 uM PUBCHEM_BIOASSAY: Biochemical firefly luciferase enzyme assay for NPC. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 33.4889 uM PubChem BioAssay: Tox21. qHTS assay for small molecule activators of the heat shock response signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: Inhibitors of USP1/UAF1: Pilot qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504878] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

3 literature references were collected for this gene.

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