Detailed information for compound 1294417

Basic information

Technical information
  • TDR Targets ID: 1294417
  • Name: 1-tert-butyl-4-tert-butylsulfonylbenzene
  • MW: 254.388 | Formula: C14H22O2S
  • H donors: 0 H acceptors: 2 LogP: 3.82 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(c1ccc(cc1)S(=O)(=O)C(C)(C)C)(C)C
  • InChi: 1S/C14H22O2S/c1-13(2,3)11-7-9-12(10-8-11)17(15,16)14(4,5)6/h7-10H,1-6H3
  • InChiKey: HGIKUXPOATYUQZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-tert-butyl-4-tert-butylsulfonyl-benzene
  • CBDivE_008765
  • ST028048
  • 1-tert-Butyl-4-(2-methyl-propane-2-sulfonyl)-benzene
  • BAS 00529457
  • ZINC00134490
  • MLS000710683
  • SMR000280450

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
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
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.0584 0.0584
Mycobacterium tuberculosis Conserved protein 0.0076 0.1079 0.1272
Echinococcus granulosus beta LACTamase domain containing family member 0.0076 0.1079 0.1636
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0076 0.1079 0.5
Plasmodium vivax hypothetical protein, conserved 0.0076 0.1079 1
Mycobacterium leprae conserved hypothetical protein 0.0076 0.1079 0.5
Onchocerca volvulus 0.0076 0.1079 0.5
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0189 0.3137 0.4757
Mycobacterium tuberculosis Probable hydrolase 0.0076 0.1079 0.1272
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.0584 0.0584
Schistosoma mansoni hypothetical protein 0.0038 0.0395 0.0395
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0076 0.1079 0.1079
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0091 0.1366 0.1366
Toxoplasma gondii ABC1 family protein 0.0076 0.1079 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1366 0.2072
Entamoeba histolytica hypothetical protein 0.0038 0.0395 0.5
Schistosoma mansoni serine/threonine protein kinase 0.0189 0.3137 0.3137
Mycobacterium tuberculosis Conserved protein 0.0076 0.1079 0.1272
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0038 0.0395 0.0599
Brugia malayi Kinase associated domain 1 family protein 0.0187 0.3111 0.3111
Onchocerca volvulus 0.0076 0.1079 0.5
Mycobacterium ulcerans hypothetical protein 0.0076 0.1079 0.5
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0189 0.3137 0.4757
Brugia malayi beta-lactamase family protein 0.0076 0.1079 0.1079
Mycobacterium ulcerans esterase/lipase LipP 0.0076 0.1079 0.5
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0076 0.1079 0.1079
Mycobacterium leprae Probable lipase LipE 0.0076 0.1079 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.1079 0.1079
Echinococcus multilocularis serine:threonine protein kinase MARK2 0.0189 0.3137 0.4757
Brugia malayi beta-lactamase 0.0076 0.1079 0.1079
Loa Loa (eye worm) hypothetical protein 0.0076 0.1079 0.1079
Loa Loa (eye worm) hypothetical protein 0.0076 0.1079 0.1079
Leishmania major hypothetical protein, conserved 0.0076 0.1079 1
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0038 0.0395 0.0599
Entamoeba histolytica hypothetical protein 0.0038 0.0395 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0076 0.1079 0.1272
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1366 0.2072
Loa Loa (eye worm) hypothetical protein 0.0033 0.0306 0.0306
Schistosoma mansoni serine/threonine protein kinase 0.0189 0.3137 0.3137
Mycobacterium tuberculosis Probable lipase LipE 0.0076 0.1079 0.1272
Loa Loa (eye worm) hypothetical protein 0.0076 0.1079 0.1079
Schistosoma mansoni hypothetical protein 0.0187 0.3111 0.3111
Mycobacterium tuberculosis Probable lipase LipD 0.0076 0.1079 0.1272
Mycobacterium tuberculosis Conserved protein 0.0076 0.1079 0.1272
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1366 0.1366
Echinococcus granulosus serine:threonine protein kinase MARK2 0.0189 0.3137 0.4757
Echinococcus granulosus maternal embryonic leucine zipper kinase 0.0379 0.6594 1
Schistosoma mansoni serine/threonine protein kinase 0.0189 0.3137 0.3137
Trichomonas vaginalis CAMK family protein kinase 0.0379 0.6594 0.6182
Echinococcus multilocularis maternal embryonic leucine zipper kinase 0.0379 0.6594 1
Trypanosoma cruzi hypothetical protein, conserved 0.0076 0.1079 1
Mycobacterium ulcerans beta-lactamase 0.0076 0.1079 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1366 0.1366
Loa Loa (eye worm) beta-lactamase 0.0076 0.1079 0.1079
Loa Loa (eye worm) hypothetical protein 0.0187 0.3111 0.3111
Schistosoma mansoni serine/threonine protein kinase 0.0189 0.3137 0.3137
Echinococcus granulosus calcium activated potassium channel 0.0189 0.3137 0.4757
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0091 0.1366 0.1366
Mycobacterium tuberculosis Probable esterase LipL 0.0076 0.1079 0.1272
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0076 0.1079 0.1272
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.0584 0.0584
Schistosoma mansoni transcription factor LCR-F1 0.0038 0.0395 0.0395
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0483 0.8482 1
Trypanosoma cruzi hypothetical protein, conserved 0.0076 0.1079 1
Trichomonas vaginalis CAMK family protein kinase 0.0379 0.6594 0.6182
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0091 0.1366 0.2072
Echinococcus multilocularis calcium activated potassium channel 0.0189 0.3137 0.4757
Brugia malayi beta-lactamase family protein 0.0076 0.1079 0.1079
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0091 0.1366 0.1366
Brugia malayi hypothetical protein 0.0038 0.0395 0.0395
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0306 0.0306
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0076 0.1079 0.1079
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0091 0.1366 0.2072
Entamoeba histolytica hypothetical protein 0.0038 0.0395 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.1079 0.1079
Schistosoma mansoni serine/threonine protein kinase 0.0189 0.3137 0.3137
Loa Loa (eye worm) hypothetical protein 0.0076 0.1079 0.1079
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0076 0.1079 0.1272
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0076 0.1079 0.1079
Mycobacterium ulcerans lipase LipD 0.0076 0.1079 0.5
Trypanosoma brucei hypothetical protein, conserved 0.0076 0.1079 1
Schistosoma mansoni hypothetical protein 0.0187 0.3111 0.3111
Loa Loa (eye worm) hypothetical protein 0.0048 0.0584 0.0584
Onchocerca volvulus 0.0076 0.1079 0.5
Entamoeba histolytica hypothetical protein 0.0038 0.0395 0.5
Schistosoma mansoni hypothetical protein 0.0033 0.0306 0.0306
Echinococcus multilocularis beta LACTamase domain containing family member 0.0076 0.1079 0.1636
Echinococcus multilocularis hypothetical protein 0.0187 0.3111 0.4717

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.4654 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) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 13.1154 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) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Aldehyde Dehydrogenase 1 (ALDH1A1). (Class of assay: confirmatory) [Related pubchem assays: 1030 (qHTS Validation Assay for Inhibitors of aldehyde dehydrogenase 1 (ALDH1A1))] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 125.8925 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) 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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