Detailed information for compound 146073

Basic information

Technical information
  • TDR Targets ID: 146073
  • Name: 5-tert-butyl-2-(4-iodophenyl)-2-methyl-1,3-di thiane 1,1,3,3-tetraoxide
  • MW: 456.359 | Formula: C15H21IO4S2
  • H donors: 0 H acceptors: 4 LogP: 3.2 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(C1CS(=O)(=O)C(S(=O)(=O)C1)(C)c1ccc(cc1)I)(C)C
  • InChi: 1S/C15H21IO4S2/c1-14(2,3)12-9-21(17,18)15(4,22(19,20)10-12)11-5-7-13(16)8-6-11/h5-8,12H,9-10H2,1-4H3
  • InChiKey: YAYPHXWNXHOSPF-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
Rattus norvegicus GABA-A receptor; anion channel Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 447 aa 25.7 %
Onchocerca volvulus Large subunit GTPase 1 homolog GABA-A receptor; anion channel   467 aa 496 aa 26.0 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 446 aa 29.1 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 446 aa 28.0 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 435 aa 29.7 %
Brugia malayi Cation transporter family protein GABA-A receptor; anion channel   467 aa 453 aa 28.5 %
Echinococcus granulosus glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 439 aa 29.6 %
Echinococcus multilocularis glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 434 aa 26.7 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 441 aa 33.8 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 454 aa 30.4 %
Onchocerca volvulus Acetylcholine receptor subunit alpha-type homolog GABA-A receptor; anion channel   467 aa 418 aa 19.6 %
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative GABA-A receptor; anion channel   467 aa 384 aa 19.5 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 375 aa 21.9 %
Echinococcus granulosus glycine receptor subunit alpha 1 GABA-A receptor; anion channel   467 aa 430 aa 32.3 %
Onchocerca volvulus GABA-A receptor; anion channel   467 aa 468 aa 28.6 %
Onchocerca volvulus Gamma-aminobutyric acid receptor subunit beta homolog GABA-A receptor; anion channel   467 aa 433 aa 34.6 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 494 aa 25.5 %
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit GABA-A receptor; anion channel   467 aa 379 aa 19.3 %
Loa Loa (eye worm) hypothetical protein GABA-A receptor; anion channel   467 aa 461 aa 27.8 %
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein GABA-A receptor; anion channel   467 aa 454 aa 29.5 %
Schistosoma mansoni Cys-loop ligand gated ion channel subunit GABA-A receptor; anion channel   467 aa 479 aa 29.2 %
Echinococcus multilocularis glycine receptor subunit beta GABA-A receptor; anion channel   467 aa 478 aa 28.7 %
Onchocerca volvulus Eukaryotic initiation factor 4A-III homolog GABA-A receptor; anion channel   467 aa 453 aa 26.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni o-methyltransferase 0.0062 0.0824 1
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0015 0.0027 0.0353
Echinococcus multilocularis nicotinic acetylcholine receptor a11 subunit 0.0023 0.0151 0.1993
Brugia malayi O-methyltransferase family protein 0.0062 0.0824 1
Brugia malayi O-methyltransferase family protein 0.0062 0.0824 1
Brugia malayi acetylcholine receptor, alpha-type subunit unc-38 precursor 0.0023 0.0151 0.1827
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0015 0.0027 0.0324
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.0151 0.1827
Schistosoma mansoni o-methyltransferase 0.0062 0.0824 1
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0078 0.095
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0018 0.0078 0.5
Mycobacterium ulcerans methyltransferase 0.0062 0.0824 0.0824
Echinococcus multilocularis JmjC domain containing protein 4 0.0015 0.0027 0.0353
Schistosoma mansoni nAChR subunit 0.0023 0.0151 0.1827
Schistosoma mansoni o-methyltransferase 0.0062 0.0824 1
Echinococcus granulosus neuronal acetylcholine receptor subunit alpha 4 0.0023 0.0151 0.1993
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Echinococcus multilocularis glycine receptor subunit beta 0.0023 0.0151 0.1993
Brugia malayi nicotinic acetylcholine receptor alpha subunit, putative 0.0023 0.0151 0.1827
Schistosoma mansoni nAChR subunit 0.0023 0.0151 0.1827
Loa Loa (eye worm) acetylcholine receptor alpha subunit 0.0023 0.0151 0.1827
Echinococcus multilocularis acetylcholine receptor subunit beta 1 0.0023 0.0151 0.1993
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0015 0.0027 0.341
Echinococcus granulosus nicotinic acetylcholine receptor subunit type 0.0023 0.0151 0.1993
Loa Loa (eye worm) nicotinic acetylcholine receptor non-alpha subunit 0.0023 0.0151 0.1827
Loa Loa (eye worm) jmjC domain-containing protein 0.0058 0.0755 0.9165
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.0151 0.1827
Brugia malayi O-methyltransferase family protein 0.0062 0.0824 1
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.0755 0.9165
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0015 0.0027 0.341
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.0151 0.1827
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0078 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Echinococcus granulosus nicotinic acetylcholine receptor subunit alpha 8 0.0023 0.0151 0.1993
Loa Loa (eye worm) cytochrome P450 family protein 0.0051 0.0642 0.7794
Mycobacterium leprae PROBABLE METHYLTRANSFERASE 0.0062 0.0824 1
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0078 0.5
Brugia malayi jmjC domain containing protein 0.0058 0.0755 0.9165
Loa Loa (eye worm) hypothetical protein 0.0015 0.0027 0.0324
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0058 0.0755 1
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0015 0.0027 0.341
Echinococcus granulosus JmjC domain containing protein 4 0.0015 0.0027 0.0353
Echinococcus granulosus Cys loop ligand gated ion channel subunit 0.0023 0.0151 0.1993
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0151 0.1827
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0078 1
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0078 0.1036
Schistosoma mansoni o-methyltransferase 0.0062 0.0824 1
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0078 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0078 0.1036
Echinococcus multilocularis phd:f box containing protein 0.0015 0.0027 0.0353
Schistosoma mansoni protein phosphatase 2C 0.0015 0.0027 0.0324
Echinococcus multilocularis glycine receptor subunit beta 0.0023 0.0151 0.1993
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0078 1
Echinococcus multilocularis Cys loop ligand gated ion channel subunit 0.0023 0.0151 0.1993
Echinococcus multilocularis nAChR subunit 0.0023 0.0151 0.1993
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.0151 0.1993
Echinococcus multilocularis nicotinic acetylcholine receptor alpha subunit 0.0023 0.0151 0.1993
Brugia malayi jmjC domain containing protein 0.0058 0.0755 0.9165
Loa Loa (eye worm) jmjC domain-containing protein 0.0015 0.0027 0.0324
Echinococcus granulosus nAChR subunit 0.0023 0.0151 0.1993
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.0151 0.1993
Schistosoma mansoni jumonji domain containing protein 0.0058 0.0755 0.9165
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0151 0.1827
Mycobacterium tuberculosis Probable catechol-O-methyltransferase 0.0533 0.8937 1
Brugia malayi jmjC domain containing protein 0.0015 0.0027 0.0324
Echinococcus multilocularis nicotinic acetylcholine receptor beta 1 subunit 0.0023 0.0151 0.1993
Schistosoma mansoni jumonji/arid domain-containing protein 0.0058 0.0755 0.9165
Echinococcus multilocularis lysine specific demethylase 5A 0.0058 0.0755 1
Loa Loa (eye worm) LGC-31 protein 0.0023 0.0151 0.1827
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0015 0.0027 0.0353
Echinococcus multilocularis nicotinic acetylcholine receptor subunit alpha 8 0.0023 0.0151 0.1993
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0151 0.1827
Brugia malayi acetylcholine receptor alpha subunit precursor, putative 0.0023 0.0151 0.1827
Loa Loa (eye worm) ACC-1 protein 0.0023 0.0151 0.1827
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.0151 0.1993
Loa Loa (eye worm) nicotinic acetylcholine receptor alpha subunit 0.0023 0.0151 0.1827
Schistosoma mansoni nAChR subunit (ShAR1-beta2-like) 0.0023 0.0151 0.1827
Leishmania major hypothetical protein, conserved 0.0015 0.0027 0.341
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0078 1
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.0151 0.1993
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0078 1
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0078 0.0088
Echinococcus granulosus glycine receptor subunit beta 0.0023 0.0151 0.1993
Loa Loa (eye worm) excitatory GABA receptor EXP-1A 0.0023 0.0151 0.1827
Echinococcus granulosus glycine receptor subunit alpha 1 0.0023 0.0151 0.1993
Brugia malayi jmjC domain containing protein 0.0015 0.0027 0.0324
Loa Loa (eye worm) glutamate-gated chloride channel alpha3A subunit 0.0023 0.0151 0.1827
Loa Loa (eye worm) hypothetical protein 0.0062 0.0824 1
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0078 1
Brugia malayi nicotinic acetylcholine receptor beta-1 chain precursor 0.0023 0.0151 0.1827
Echinococcus granulosus glycine receptor subunit beta 0.0023 0.0151 0.1993
Brugia malayi Cytochrome P450 family protein 0.0051 0.0642 0.7794
Brugia malayi Cation transporter family protein 0.0023 0.0151 0.1827
Echinococcus multilocularis glycine receptor subunit alpha 1 0.0023 0.0151 0.1993
Loa Loa (eye worm) ACC-1 protein 0.0023 0.0151 0.1827
Loa Loa (eye worm) jmjC domain-containing protein 0.0015 0.0027 0.0324
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0078 0.5
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0018 0.0078 0.5
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Brugia malayi acetylcholine receptor protein, alpha-like chain, putative 0.0023 0.0151 0.1827
Schistosoma mansoni jumonji domain containing protein 0.0015 0.0027 0.0324
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0015 0.0027 0.341
Echinococcus granulosus lysine specific demethylase 6a 0.0015 0.0027 0.0353
Loa Loa (eye worm) jmjC domain-containing protein 0.0015 0.0027 0.0324
Brugia malayi Hypothetical glycine receptor like protein T20B12.9 in chromosome III 0.0023 0.0151 0.1827
Echinococcus granulosus nicotinic acetylcholine receptor a11 subunit 0.0023 0.0151 0.1993
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Loa Loa (eye worm) O-methyltransferase 0.0062 0.0824 1
Brugia malayi Neurotransmitter-gated ion-channel transmembrane region family protein 0.0023 0.0151 0.1827
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.0151 0.1827
Onchocerca volvulus 0.0062 0.0824 1
Echinococcus multilocularis jumonji domain containing 1A 0.0015 0.0027 0.0353
Echinococcus granulosus acetylcholine receptor subunit beta 1 0.0023 0.0151 0.1993
Echinococcus granulosus nicotinic acetylcholine receptor alpha subunit 0.0023 0.0151 0.1993
Loa Loa (eye worm) hypothetical protein 0.0015 0.0027 0.0324
Schistosoma mansoni nAChR subunit 0.0023 0.0151 0.1827
Brugia malayi jmjC domain containing protein 0.0015 0.0027 0.0324
Loa Loa (eye worm) ligand-Gated ion Channel family member 0.0023 0.0151 0.1827
Echinococcus granulosus nicotinic acetylcholine receptor beta 1 subunit 0.0023 0.0151 0.1993
Schistosoma mansoni nAChR subunit (ShAR1-alpha-like) 0.0023 0.0151 0.1827
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Brugia malayi gamma-aminobutyric-acid receptor beta subunit precursor 0.0023 0.0151 0.1827
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0151 0.1827
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0078 0.095
Onchocerca volvulus 0.0062 0.0824 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Schistosoma mansoni nAChR subunit 0.0023 0.0151 0.1827
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0015 0.0027 0.341
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0151 0.1827
Schistosoma mansoni ap endonuclease 0.0018 0.0078 0.095
Loa Loa (eye worm) hypothetical protein 0.0015 0.0027 0.0324
Brugia malayi Neurotransmitter-gated ion-channel ligand binding domain containing protein 0.0023 0.0151 0.1827
Schistosoma mansoni ap endonuclease 0.0018 0.0078 0.095
Wolbachia endosymbiont of Brugia malayi O-methyltransferase 0.0062 0.0824 1
Schistosoma mansoni phosphatidylserine receptor 0.0015 0.0027 0.0324
Brugia malayi Cation transporter family protein 0.0023 0.0151 0.1827
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0078 0.0078
Brugia malayi jmjC domain containing protein 0.0015 0.0027 0.0324
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0058 0.0755 1
Schistosoma mansoni phd/f-box containing protein 0.0015 0.0027 0.0324
Echinococcus granulosus phd:f box containing protein 0.0015 0.0027 0.0353
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Brugia malayi Cation transporter family protein 0.0023 0.0151 0.1827
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Echinococcus multilocularis lysine specific demethylase 6a 0.0015 0.0027 0.0353
Schistosoma mansoni Cys-loop ligand gated ion channel subunit 0.0023 0.0151 0.1827
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Echinococcus granulosus jumonji domain containing 1A 0.0015 0.0027 0.0353
Brugia malayi excitatory GABA receptor EXP-1A 0.0023 0.0151 0.1827
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Schistosoma mansoni nAChR subunit 0.0023 0.0151 0.1827
Toxoplasma gondii exonuclease III APE 0.0018 0.0078 1
Echinococcus granulosus lysine specific demethylase 5A 0.0058 0.0755 1
Schistosoma mansoni nAChR subunit 0.0023 0.0151 0.1827
Mycobacterium tuberculosis Probable methyltransferase 0.0062 0.0824 0.0922
Brugia malayi O-methyltransferase 0.0062 0.0824 1
Schistosoma mansoni nAChR subunit 0.0023 0.0151 0.1827
Schistosoma mansoni nAChR subunit (ShAR1-beta-like) 0.0023 0.0151 0.1827
Loa Loa (eye worm) hypothetical protein 0.0023 0.0151 0.1827
Echinococcus multilocularis neuronal acetylcholine receptor subunit alpha 4 0.0023 0.0151 0.1993

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 105 nM In vitro displacement of [3H]-TBOB from Gamma-aminobutyric-acid A (GABA-A) receptor of rat brain ChEMBL. 7629805
Ki (binding) = 105 nM In vitro displacement of [3H]-TBOB from Gamma-aminobutyric-acid A (GABA-A) receptor of rat brain ChEMBL. 7629805
logP (ADMET) = 1.952 Partition coefficient (logP) ChEMBL. 7629805

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

1 literature reference was collected for this gene.

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