Detailed information for compound 1437192

Basic information

Technical information
  • TDR Targets ID: 1437192
  • Name: 4-(2-chlorophenyl)-3-(dimethylaminomethyl)thi an-4-ol hydrochloride
  • MW: 322.294 | Formula: C14H21Cl2NOS
  • H donors: 1 H acceptors: 1 LogP: 3.4 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN(CC1CSCCC1(O)c1ccccc1Cl)C.Cl
  • InChi: 1S/C14H20ClNOS.ClH/c1-16(2)9-11-10-18-8-7-14(11,17)12-5-3-4-6-13(12)15;/h3-6,11,17H,7-10H2,1-2H3;1H
  • InChiKey: IAXWSDZBADPLMW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 4-(2-chlorophenyl)-3-(dimethylaminomethyl)tetrahydrothiopyran-4-ol hydrochloride
  • 4-(2-chlorophenyl)-3-(dimethylaminomethyl)-4-tetrahydrothiopyranol hydrochloride
  • 4-(2-chlorophenyl)-3-[(dimethylamino)methyl]tetrahydro-2H-thiopyran-4-ol
  • MLS000546783
  • SMR000113929

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Echinococcus granulosus muscleblind protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind 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
Brugia malayi Muscleblind-like protein Get druggable targets OG5_132352 All targets in OG5_132352
Echinococcus multilocularis muscleblind protein 1 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
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
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0012 0.0148 0.0148
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0012 0.0148 0.0148
Loa Loa (eye worm) hypothetical protein 0.0012 0.0148 0.0148
Echinococcus multilocularis ring and YY1 binding protein 0.0127 0.3436 0.3436
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0148 0.0148
Brugia malayi Inositol-1 0.0043 0.1038 0.1038
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0012 0.0148 0.0148
Loa Loa (eye worm) inositol-1 0.0043 0.1038 0.1038
Schistosoma mansoni ferritin 0.001 0.0094 0.0094
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0148 0.0148
Brugia malayi nuclear receptor NHR-88 0.0012 0.0148 0.0148
Plasmodium vivax hypothetical protein, conserved 0.0357 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0127 0.3436 0.3436
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0148 0.0148
Schistosoma mansoni brg-1 associated factor 0.0357 1 1
Schistosoma mansoni hypothetical protein 0.0357 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0127 0.3436 0.3436
Echinococcus granulosus ferritin 0.001 0.0094 0.0094
Brugia malayi nuclear hormone receptor 0.0012 0.0148 0.0148
Echinococcus multilocularis expressed protein 0.001 0.0094 0.0094
Echinococcus multilocularis Upstream activation factor subunit UAF30 0.0357 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0148 0.0148
Echinococcus granulosus ring and YY1 binding protein 0.0127 0.3436 0.3436
Trypanosoma brucei hypothetical protein, conserved 0.0127 0.3436 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0012 0.0148 0.0148
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0357 1 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0357 1 1
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0012 0.0148 0.0148
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0012 0.0148 0.0148
Plasmodium vivax SWIB/MDM2 domain-containing protein, putative 0.0357 1 0.5
Brugia malayi ecdysteroid receptor 0.0012 0.0148 0.0148
Schistosoma mansoni fusion 0.0127 0.3436 0.3436
Trypanosoma brucei mitochondrial RNA binding complex 1 subunit 0.0127 0.3436 1
Leishmania major hypothetical protein, conserved 0.0127 0.3436 1
Loa Loa (eye worm) steroid hormone receptor 0.0012 0.0148 0.0148
Schistosoma mansoni hypothetical protein 0.0127 0.3436 0.3436
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0012 0.0148 0.0148
Echinococcus granulosus muscleblind protein 0.018 0.4966 0.4966
Echinococcus multilocularis muscleblind protein 0.018 0.4966 0.4966
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0012 0.0148 0.0148
Onchocerca volvulus 0.0127 0.3436 0.3338
Onchocerca volvulus 0.0127 0.3436 0.3338
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0043 0.1038 1
Echinococcus granulosus FTZ F1 alpha 0.0012 0.0148 0.0148
Chlamydia trachomatis SWIB complex protein 0.0357 1 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.1038 0.1038
Plasmodium falciparum SWIB/MDM2 domain-containing protein 0.0357 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0127 0.3436 0.3436
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0127 0.3436 1
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0038 0.091 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0012 0.0148 0.0148
Leishmania major hypothetical protein, conserved 0.0127 0.3436 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0012 0.0148 0.0148
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0127 0.3436 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0012 0.0148 0.0148
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0148 0.0148
Echinococcus multilocularis thyroid hormone receptor alpha 0.0012 0.0148 0.0148
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0012 0.0148 0.0148
Schistosoma mansoni steroid hormone receptor ad4bp 0.0012 0.0148 0.0148
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0012 0.0148 0.0148
Trypanosoma brucei hypothetical protein, conserved 0.0127 0.3436 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0148 0.0148
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0012 0.0148 0.0148
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0012 0.0148 0.0148
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0012 0.0148 0.0148
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0012 0.0148 0.0148
Leishmania major hypothetical protein, conserved 0.0127 0.3436 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0148 0.0148
Loa Loa (eye worm) hypothetical protein 0.0012 0.0148 0.0148
Trichomonas vaginalis inositol monophosphatase, putative 0.0043 0.1038 0.1038
Onchocerca volvulus 0.0357 1 1
Trypanosoma cruzi Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0127 0.3436 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0012 0.0148 0.0148
Brugia malayi steroid hormone receptor 0.0012 0.0148 0.0148
Brugia malayi SWIB/MDM2 domain containing protein 0.0357 1 1
Echinococcus granulosus Zinc finger RanBP2 type 0.0127 0.3436 0.3436
Schistosoma mansoni apoferritin-2 0.001 0.0094 0.0094
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0012 0.0148 0.0148
Loa Loa (eye worm) SWIB/MDM2 domain-containing protein 0.0357 1 1
Leishmania major hypothetical protein, conserved 0.0127 0.3436 1
Echinococcus granulosus Upstream activation factor subunit UAF30 0.0357 1 1
Schistosoma mansoni inositol monophosphatase 0.0043 0.1038 0.1038
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0012 0.0148 0.0148
Echinococcus multilocularis ferritin 0.001 0.0094 0.0094
Loa Loa (eye worm) hypothetical protein 0.0127 0.3436 0.3436
Brugia malayi Steroid receptor seven-up type 2 0.0012 0.0148 0.0148
Schistosoma mansoni apoferritin-2 0.001 0.0094 0.0094
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0012 0.0148 0.0148
Echinococcus granulosus Nuclear pore complex protein Nup153 0.0127 0.3436 0.3436
Echinococcus multilocularis FTZ F1 alpha 0.0012 0.0148 0.0148
Schistosoma mansoni coup transcription factor 0.0012 0.0148 0.0148
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0012 0.0148 0.0148
Trypanosoma cruzi WLM domain containing protein, putative 0.0127 0.3436 1
Schistosoma mansoni hypothetical protein 0.0357 1 1
Schistosoma mansoni ferritin light chain 0.001 0.0094 0.0094
Toxoplasma gondii DNA topoisomerase domain-containing protein 0.0357 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0357 1 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0012 0.0148 0.0148
Loa Loa (eye worm) hypothetical protein 0.0012 0.0148 0.0148
Echinococcus granulosus zinc finger protein Ran binding 0.0127 0.3436 0.3436
Echinococcus granulosus ecdysone induced protein 78C 0.0012 0.0148 0.0148
Loa Loa (eye worm) hypothetical protein 0.0012 0.0148 0.0148
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0012 0.0148 0.0148
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0043 0.1038 0.5
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0043 0.1038 0.1038
Trypanosoma cruzi hypothetical protein, conserved 0.0127 0.3436 1
Echinococcus granulosus inositol monophosphatase 1 0.0043 0.1038 0.1038
Leishmania major hypothetical protein, conserved 0.0127 0.3436 1
Schistosoma mansoni hypothetical protein 0.0357 1 1
Loa Loa (eye worm) hypothetical protein 0.018 0.4966 0.4966
Loa Loa (eye worm) hypothetical protein 0.0012 0.0148 0.0148
Loa Loa (eye worm) hypothetical protein 0.0012 0.0148 0.0148
Schistosoma mansoni zinc finger protein 0.0127 0.3436 0.3436
Schistosoma mansoni retinoic acid receptor RXR 0.0012 0.0148 0.0148
Echinococcus multilocularis inositol monophosphatase 1 0.0043 0.1038 0.1038
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0012 0.0148 0.0148
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0038 0.091 1
Loa Loa (eye worm) hypothetical protein 0.0127 0.3436 0.3436
Echinococcus multilocularis muscleblind protein 1 0.018 0.4966 0.4966
Chlamydia trachomatis DNA topoisomerase I 0.0357 1 0.5
Schistosoma mansoni RAR-like nuclear receptor 0.0012 0.0148 0.0148
Toxoplasma gondii Zn-finger in Ran binding protein and others domain-containing protein 0.0127 0.3436 0.2676
Echinococcus multilocularis zinc finger protein Ran binding 0.0127 0.3436 0.3436
Brugia malayi photoreceptor-specific nuclear receptor 0.0012 0.0148 0.0148
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0012 0.0148 0.0148
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0127 0.3436 0.3436
Loa Loa (eye worm) brahma associated protein 0.0357 1 1
Echinococcus granulosus expressed protein 0.001 0.0094 0.0094
Toxoplasma gondii SWIB/MDM2 domain-containing protein 0.0357 1 1
Schistosoma mansoni thyroid hormone receptor 0.0012 0.0148 0.0148
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0012 0.0148 0.0148
Loa Loa (eye worm) hypothetical protein 0.0127 0.3436 0.3436
Onchocerca volvulus Ubiquitin thioesterase ZRANB1 homolog 0.0127 0.3436 0.3338
Toxoplasma gondii ran binding protein 0.0127 0.3436 0.2676
Loa Loa (eye worm) hypothetical protein 0.0127 0.3436 0.3436
Trypanosoma cruzi hypothetical protein, conserved 0.0127 0.3436 1
Schistosoma mansoni nuclear hormone receptor 0.0012 0.0148 0.0148
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0012 0.0148 0.0148
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0012 0.0148 0.0148
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0043 0.1038 1
Brugia malayi Muscleblind-like protein 0.018 0.4966 0.4966
Echinococcus multilocularis Nuclear pore complex protein Nup153 0.0127 0.3436 0.3436
Brugia malayi brahma associated protein 60 kDa 0.0357 1 1
Brugia malayi Zn-finger in Ran binding protein and others containing protein 0.0127 0.3436 0.3436
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0012 0.0148 0.0148
Trypanosoma brucei Zn-finger in Ran binding protein and others/FYVE zinc finger, putative 0.0127 0.3436 1
Onchocerca volvulus 0.0127 0.3436 0.3338
Trypanosoma cruzi mitochondrial RNA binding complex 1 subunit, putative 0.0127 0.3436 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0357 1 1
Schistosoma mansoni TRABID protein (C64 family) 0.0127 0.3436 0.3436
Echinococcus multilocularis ecdysone induced protein 78C 0.0012 0.0148 0.0148
Trypanosoma cruzi WLM domain containing protein, putative 0.0127 0.3436 1
Trypanosoma cruzi hypothetical protein, conserved 0.0127 0.3436 1
Schistosoma mansoni inositol monophosphatase 0.0043 0.1038 0.1038
Onchocerca volvulus 0.0127 0.3436 0.3338
Schistosoma mansoni ferritin 0.001 0.0094 0.0094
Echinococcus granulosus SWI:SNF matrix associated 0.0357 1 1
Brugia malayi YY1-associated factor 2 0.0127 0.3436 0.3436
Loa Loa (eye worm) hypothetical protein 0.018 0.4966 0.4966
Schistosoma mansoni ferritin light chain 0.001 0.0094 0.0094
Loa Loa (eye worm) hypothetical protein 0.0012 0.0148 0.0148
Brugia malayi Nuclear hormone receptor-like 1 0.0012 0.0148 0.0148
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0012 0.0148 0.0148
Echinococcus multilocularis Zinc finger, RanBP2 type 0.0127 0.3436 0.3436
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0012 0.0148 0.0148
Treponema pallidum bacterioferrin (TpF1) 0.001 0.0094 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0012 0.0148 0.0148
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0012 0.0148 0.0148
Trichomonas vaginalis ferritin, putative 0.001 0.0094 0.0094
Schistosoma mansoni ferritin 0.001 0.0094 0.0094
Schistosoma mansoni RNA binding protein 0.0127 0.3436 0.3436
Schistosoma mansoni ferritin 0.001 0.0094 0.0094
Trypanosoma cruzi Zn-finger in Ran binding protein and others, putative 0.0127 0.3436 1
Echinococcus multilocularis SWI:SNF matrix associated 0.0357 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (binding) 1 uM PubChem BioAssay. qHTS Assay for Inhibitors of MBNL1-poly(CUG) RNA binding. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.0787 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) 18.526 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Schistosoma Mansoni Peroxiredoxins. (Class of assay: confirmatory) [Related pubchem assays: 1011 (Confirmation Concentration-Response Assay for Inhibitors of the Schistosoma mansoni Redox Cascade ), 448 (Schistosoma Mansoni Peroxiredoxins (Prx2) and thioredoxin glutathione reductase (TGR) coupled assay)] ChEMBL. No reference
Potency (functional) 39.8107 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

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

No literature references available for this target.

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