Detailed information for compound 451962

Basic information

Technical information
  • TDR Targets ID: 451962
  • Name: 1-(benzenesulfonyl)butan-2-one
  • MW: 212.265 | Formula: C10H12O3S
  • H donors: 0 H acceptors: 3 LogP: 1.38 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCC(=O)CS(=O)(=O)c1ccccc1
  • InChi: 1S/C10H12O3S/c1-2-9(11)8-14(12,13)10-6-4-3-5-7-10/h3-7H,2,8H2,1H3
  • InChiKey: SMYSSDAIMUTBFY-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(benzenesulfonyl)-2-butanone
  • 1-(phenylsulfonyl)butan-2-one
  • 1-besylbutan-2-one
  • 1-phenylsulfonylbutan-2-one

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens hydroxysteroid (11-beta) dehydrogenase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Probable oxidoreductase Get druggable targets OG5_132866 All targets in OG5_132866
Mycobacterium ulcerans short chain dehydrogenase Get druggable targets OG5_132866 All targets in OG5_132866
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum steroid dehydrogenase, putative hydroxysteroid (11-beta) dehydrogenase 1 292 aa 250 aa 24.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Cathepsin L-like precursor 0.0672 1 1
Plasmodium vivax vivapain-2 0.0672 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.0672 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0338 0 0.5
Onchocerca volvulus 0.0672 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0672 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0672 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0672 1 1
Brugia malayi Cathepsin L-like precursor 0.045 0.3349 0.3182
Leishmania major cathepsin L-like protease 0.0672 1 0.5
Loa Loa (eye worm) ctsf protein 0.0672 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.045 0.3349 0.3182
Schistosoma mansoni cathepsin F (C01 family) 0.0672 1 1
Leishmania major cathepsin L-like protease 0.0672 1 0.5
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0672 1 1
Leishmania major cysteine peptidase A (CPA) 0.0672 1 0.5
Onchocerca volvulus 0.0672 1 1
Brugia malayi Cathepsin L-like precursor 0.0672 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.0672 1 1
Entamoeba histolytica cysteine protease, putative 0.0672 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.045 0.3349 0.3182
Onchocerca volvulus 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0672 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.0672 1 1
Leishmania major cathepsin L-like protease 0.0672 1 0.5
Trypanosoma cruzi cysteine peptidase, putative 0.0672 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0672 1 1
Onchocerca volvulus Cathepsin L homolog 0.0672 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0672 1 1
Toxoplasma gondii cathepsin CPL 0.0672 1 0.5
Echinococcus multilocularis cathepsin l cysteine peptidase 0.0672 1 1
Brugia malayi Papain family cysteine protease containing protein 0.0672 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0672 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0672 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0672 1 1
Leishmania major cathepsin L-like protease 0.0672 1 0.5
Plasmodium falciparum cysteine proteinase falcipain 3 0.0672 1 1
Onchocerca volvulus 0.0672 1 1
Brugia malayi cathepsin L-like precursor 0.045 0.3349 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0672 1 1
Onchocerca volvulus Cathepsin F homolog 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.045 0.3349 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0672 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0672 1 1
Loa Loa (eye worm) fibroinase 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0672 1 1
Onchocerca volvulus 0.0672 1 1
Plasmodium vivax vivapain-2 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0672 1 1
Leishmania major cathepsin L-like protease 0.0672 1 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0672 1 1
Brugia malayi Cathepsin L-like precursor 0.045 0.3349 0.3182
Leishmania major cathepsin L-like protease 0.0672 1 0.5
Entamoeba histolytica cysteine proteinase, putative 0.0672 1 1
Onchocerca volvulus 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0672 1 1
Onchocerca volvulus Cathepsin L homolog 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0672 1 1
Loa Loa (eye worm) cysteine protease 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0672 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0672 1 1
Plasmodium falciparum cysteine proteinase falcipain 2b 0.0672 1 1
Echinococcus granulosus cathepsin l1 0.0672 1 1
Onchocerca volvulus 0.0672 1 1
Brugia malayi Cathepsin L-like precursor 0.0672 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0672 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0672 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0672 1 1
Entamoeba histolytica cysteine proteinase, putative 0.045 0.3349 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0672 1 1
Mycobacterium ulcerans short chain dehydrogenase 0.0338 0 0.5
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0672 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0672 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.045 0.3349 0.3182
Echinococcus granulosus cathepsin l1 0.045 0.3349 0.3182
Leishmania major cathepsin L-like protease 0.0672 1 0.5
Echinococcus granulosus cathepsin l cysteine peptidase 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0672 1 1
Brugia malayi Cathepsin L-like precursor 0.0672 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0672 1 1
Brugia malayi Cathepsin L-like precursor 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.0672 1 1
Echinococcus multilocularis cysteine protease 0.0672 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.0672 1 1
Echinococcus multilocularis cysteine protease 0.0672 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.0672 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.045 0.3349 0.3182
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.0672 1 1
Leishmania major cathepsin L-like protease 0.0672 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0672 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0672 1 1

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Inhibition of human 11beta-HSD2 expressed in CHO cells ChEMBL. 17490884
Activity (binding) 0 Inhibition of human 11beta-HSD2 expressed in CHO cells ChEMBL. 17490884
IC50 (binding) = 15 uM Inhibition of human 11beta-HSD1 expressed in CHO cells ChEMBL. 17490884
IC50 (binding) = 15 uM Inhibition of human 11beta-HSD1 expressed in CHO cells ChEMBL. 17490884

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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