Detailed information for compound 262532

Basic information

Technical information
  • TDR Targets ID: 262532
  • Name: 1,1,1-trifluoro-3-hexylsulfinylpropan-2-one
  • MW: 244.274 | Formula: C9H15F3O2S
  • H donors: 0 H acceptors: 2 LogP: 3.52 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCC[S+](CC(=O)C(F)(F)F)[O-]
  • InChi: 1S/C9H15F3O2S/c1-2-3-4-5-6-15(14)7-8(13)9(10,11)12/h2-7H2,1H3
  • InChiKey: LSJUTEXGKKBNFU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1,1,1-trifluoro-3-hexylsulfinyl-propan-2-one
  • 1,1,1-trifluoro-3-hexylsulfinyl-2-propanone
  • 1,1,1-trifluoro-3-hexylsulfinyl-acetone

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Drosophila melanogaster Juvenile hormone esterase Starlite/ChEMBL References
Sus scrofa Carboxylesterase Starlite/ChEMBL References
Homo sapiens carboxylesterase 2 Starlite/ChEMBL References
Mus musculus carboxylesterase 2C Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Carboxylesterase LipT Get druggable targets OG5_127908 All targets in OG5_127908
Mycobacterium ulcerans carboxylesterase, LipT Get druggable targets OG5_127908 All targets in OG5_127908
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Carboxylesterase family protein Carboxylesterase   566 aa 559 aa 24.0 %
Echinococcus granulosus acetylcholinesterase Carboxylesterase   566 aa 530 aa 30.0 %
Onchocerca volvulus Molybdopterin synthase catalytic subunit homolog Carboxylesterase   566 aa 548 aa 29.4 %
Drosophila melanogaster alpha-Esterase-7 Carboxylesterase   566 aa 512 aa 31.4 %
Onchocerca volvulus Galectin homolog Carboxylesterase   566 aa 540 aa 29.6 %
Drosophila melanogaster alpha-Esterase-6 Carboxylesterase   566 aa 570 aa 30.5 %
Drosophila melanogaster CG10175 gene product from transcript CG10175-RE Carboxylesterase   566 aa 566 aa 30.4 %
Onchocerca volvulus Carboxylesterase   566 aa 574 aa 28.4 %
Loa Loa (eye worm) acetylcholinesterase 1 Carboxylesterase   566 aa 555 aa 33.0 %
Echinococcus multilocularis acetylcholinesterase Carboxylesterase   566 aa 630 aa 31.6 %
Brugia malayi Carboxylesterase family protein Carboxylesterase   566 aa 546 aa 27.8 %
Brugia malayi Carboxylesterase family protein carboxylesterase 2C 561 aa 525 aa 24.4 %
Schistosoma japonicum ko:K01050 cholinesterase [EC3.1.1.8], putative Carboxylesterase   566 aa 581 aa 31.7 %
Brugia malayi Carboxylesterase family protein Carboxylesterase   566 aa 534 aa 30.9 %
Echinococcus granulosus acetylcholinesterase Carboxylesterase   566 aa 567 aa 30.5 %
Onchocerca volvulus Carboxylesterase   566 aa 535 aa 26.9 %
Loa Loa (eye worm) hypothetical protein Carboxylesterase   566 aa 563 aa 26.5 %
Brugia malayi Carboxylesterase family protein Juvenile hormone esterase 579 aa 491 aa 26.5 %
Brugia malayi Carboxylesterase family protein carboxylesterase 2 623 aa 524 aa 24.8 %
Echinococcus granulosus BC026374 protein S09 family Carboxylesterase   566 aa 644 aa 29.3 %
Onchocerca volvulus Carnitine O-palmitoyltransferase 2, mitochondrial homolog Carboxylesterase   566 aa 558 aa 29.4 %
Loa Loa (eye worm) hypothetical protein Carboxylesterase   566 aa 512 aa 26.2 %
Onchocerca volvulus Carboxylesterase   566 aa 538 aa 28.4 %
Echinococcus multilocularis BC026374 protein (S09 family) Carboxylesterase   566 aa 645 aa 30.1 %
Brugia malayi Carboxylesterase family protein Carboxylesterase   566 aa 561 aa 28.5 %
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) Carboxylesterase   566 aa 592 aa 32.1 %
Schistosoma mansoni gliotactin Carboxylesterase   566 aa 568 aa 27.6 %
Onchocerca volvulus Putative nuclear protein Carboxylesterase   566 aa 540 aa 32.0 %
Echinococcus multilocularis acetylcholinesterase Carboxylesterase   566 aa 521 aa 30.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium falciparum carbonic anhydrase 0.2983 0.2522 0.5
Trypanosoma brucei carbonic anhydrase-like protein 0.572 1 0.5
Trichomonas vaginalis conserved hypothetical protein 0.3206 0.3131 0.5
Leishmania major carbonic anhydrase-like protein 0.572 1 1
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.572 1 1
Entamoeba histolytica carbonic anhydrase, putative 0.3197 0.3107 0.5
Mycobacterium tuberculosis Beta-carbonic anhydrase 0.2061 0 0.5
Echinococcus granulosus carbonic anhydrase II 0.572 1 1
Loa Loa (eye worm) hypothetical protein 0.4273 0.6046 0.4713
Schistosoma mansoni carbonic anhydrase II (carbonate dehydratase II) 0.572 1 1
Echinococcus multilocularis carbonic anhydrase II 0.572 1 1
Loa Loa (eye worm) eukaryotic-type carbonic anhydrase 0.572 1 1
Loa Loa (eye worm) carbonic anhydrase 3 0.572 1 1
Toxoplasma gondii hypothetical protein 0.2983 0.2522 0.5
Brugia malayi Putative carbonic anhydrase 5 precursor 0.572 1 1
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.3197 0.3107 0.5
Schistosoma mansoni carbonic anhydrase 0.3197 0.3107 0.0782
Trichomonas vaginalis conserved hypothetical protein 0.3206 0.3131 0.5
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.572 1 0.5
Mycobacterium ulcerans carbonic anhydrase 0.3206 0.3131 1
Trypanosoma cruzi carbonic anhydrase-like protein, putative 0.572 1 0.5

Activities

Activity type Activity value Assay description Source Reference
-Log IC50 (binding) = 5.85 In vitro inhibition of Trichoplusia Juvenile Hormone Esterase. ChEMBL. 12459025
-Log IC50 (binding) = 6.35 Inhibition of carboxylesterase in murine liver microsomes. ChEMBL. 12459025
-Log IC50 (binding) = 6.51 In vitro inhibition of carboxylesterase in human liver microsomes. ChEMBL. 12459025
-Log IC50 (binding) = 6.77 In vitro inhibition of porcine carboxylesterase. ChEMBL. 12459025
clogP = 1.26 Calculated partition coefficient (clogP, gem-diol moiety) ChEMBL. 12459025
clogP = 1.95 Calculated partition coefficient (clogP, ketone moiety) ChEMBL. 12459025
IC50 (binding) = 5.85 In vitro inhibition of Trichoplusia Juvenile Hormone Esterase. ChEMBL. 12459025
IC50 (binding) = 6.35 Inhibition of carboxylesterase in murine liver microsomes. ChEMBL. 12459025
IC50 (binding) = 6.51 In vitro inhibition of carboxylesterase in human liver microsomes. ChEMBL. 12459025
IC50 (binding) = 6.77 In vitro inhibition of porcine carboxylesterase. ChEMBL. 12459025
IC50 (binding) = 33 nM Inhibition of pig liver carboxylesterase after 15 mins ChEMBL. 18023188
IC50 (binding) = 33 nM Inhibition of pig liver carboxylesterase after 15 mins ChEMBL. 18023188
IC50 (binding) = 280 nM Inhibition of pig liver carboxylesterase after 5 mins ChEMBL. 18023188
IC50 (binding) = 280 nM Inhibition of pig liver carboxylesterase after 5 mins ChEMBL. 18023188
IC50 (binding) > 40000 nM Inhibition of human recombinant FAAH after 5 mins ChEMBL. 18023188
IC50 (binding) > 40000 nM Inhibition of human recombinant FAAH after 15 mins ChEMBL. 18023188
IC50 (binding) > 40000 nM Inhibition of human recombinant FAAH after 5 mins ChEMBL. 18023188
IC50 (binding) > 40000 nM Inhibition of human recombinant FAAH after 15 mins ChEMBL. 18023188

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.
 
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External resources for this compound

Bibliographic References

2 literature references were collected for this gene.

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