Detailed information for compound 1435329

Basic information

Technical information
  • TDR Targets ID: 1435329
  • Name: 1-[4-[4-(2-oxopropylsulfonyl)phenoxy]phenyl]s ulfonylpropan-2-one
  • MW: 410.461 | Formula: C18H18O7S2
  • H donors: 0 H acceptors: 6 LogP: 1.43 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(=O)CS(=O)(=O)c1ccc(cc1)Oc1ccc(cc1)S(=O)(=O)CC(=O)C
  • InChi: 1S/C18H18O7S2/c1-13(19)11-26(21,22)17-7-3-15(4-8-17)25-16-5-9-18(10-6-16)27(23,24)12-14(2)20/h3-10H,11-12H2,1-2H3
  • InChiKey: ZTAJMNFNNJDTDD-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[4-(4-acetonylsulfonylphenoxy)phenyl]sulfonylpropan-2-one
  • 1-[4-(4-acetonylsulfonylphenoxy)phenyl]sulfonylacetone
  • ST070523
  • ZINC00859517
  • MLS000527477
  • SMR000117951
  • 1-{4-[4-(2-Oxo-propane-1-sulfonyl)-phenoxy]-benzenesulfonyl}-propan-2-one
  • BAS 00228456

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens vitamin D (1,25- dihydroxyvitamin D3) receptor Starlite/ChEMBL No references
Homo sapiens aldehyde dehydrogenase 1 family, member A1 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Cryptosporidium parvum DinB/family X-type DNA polymerase Get druggable targets OG5_128521 All targets in OG5_128521
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K00128 aldehyde dehydrogenase (NAD+) [EC1.2.1.3], putative Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase X, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania donovani aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum Retinal dehydrogenase 1, putative Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Toxoplasma gondii aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Candida albicans Mitochondrial aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum Pc21g17280 protein, related Get druggable targets OG5_128521 All targets in OG5_128521
Candida albicans similar to S. cerevisiae DNA polymerase pol-eta, involved in the bypass of distorted DNA lesions Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Schistosoma japonicum Aldehyde dehydrogenase, mitochondrial precursor, putative Get druggable targets OG5_126638 All targets in OG5_126638
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania infantum aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Neospora caninum hypothetical protein Get druggable targets OG5_126638 All targets in OG5_126638
Echinococcus granulosus aldehyde dehydrogenase mitochondrial Get druggable targets OG5_126638 All targets in OG5_126638
Leishmania mexicana aldehyde dehydrogenase, mitochondrial precursor Get druggable targets OG5_126638 All targets in OG5_126638
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium tuberculosis Probable aldehyde dehydrogenase Get druggable targets OG5_126638 All targets in OG5_126638

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Brugia malayi steroid hormone receptor vitamin D (1,25- dihydroxyvitamin D3) receptor 427 aa 416 aa 24.5 %
Mycobacterium tuberculosis Succinate-semialdehyde dehydrogenase [NADP+] dependent (SSDH) GabD1 aldehyde dehydrogenase 1 family, member A1 501 aa 456 aa 33.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major DNA polymerase eta, putative 0.0045 0.5067 0.489
Echinococcus multilocularis dna polymerase eta 0.0077 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.528 0.511
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0047 0.528 0.528
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9379 1
Entamoeba histolytica deoxycytidyl transferase, putative 0.0047 0.528 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0047 0.528 0.511
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0045 0.5067 0.5226
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.6603 0.6603
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.9379 0.9379
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.528 0.511
Echinococcus multilocularis dna polymerase kappa 0.0047 0.528 0.528
Brugia malayi polk-prov protein 0.0014 0.0347 0.0347
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.528 0.511
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6603 0.6603
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.6603 0.6603
Trypanosoma cruzi DNA polymerase eta, putative 0.0045 0.5067 0.489
Toxoplasma gondii aldehyde dehydrogenase 0.0073 0.9379 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.528 0.511
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0073 0.9379 0.9379
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.528 0.511
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0073 0.9379 1
Schistosoma mansoni DNA polymerase eta 0.0077 1 1
Onchocerca volvulus Bile acid receptor homolog 0.0012 0 0.5
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0047 0.528 0.528
Trypanosoma brucei unspecified product 0.0047 0.528 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.306 0.281
Trypanosoma cruzi DNA polymerase eta, putative 0.0077 1 1
Trypanosoma brucei unspecified product 0.0032 0.306 0.281
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.528 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.528 0.511
Trypanosoma brucei unspecified product 0.0032 0.306 0.281
Trichomonas vaginalis DNA polymerase eta, putative 0.0047 0.528 0.5
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0073 0.9379 0.9357
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.528 0.511
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.528 0.511
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9379 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.528 0.511
Trypanosoma brucei DNA polymerase eta, putative 0.0077 1 1
Loa Loa (eye worm) hypothetical protein 0.0014 0.0347 0.0347
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.528 0.511
Brugia malayi ImpB/MucB/SamB family protein 0.0047 0.528 0.528
Giardia lamblia DINP protein human, muc B family 0.0047 0.528 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0073 0.9379 0.9379
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6603 0.6603
Plasmodium vivax DNA repair protein REV1, putative 0.0014 0.0347 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.6603 0.6603
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.528 0.511
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.528 0.5461
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.6603 0.6603
Schistosoma mansoni terminal deoxycytidyl transferase 0.0047 0.528 0.528
Echinococcus granulosus dna polymerase eta 0.0077 1 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.6603 0.6603
Onchocerca volvulus 0.0012 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.306 0.281
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.528 0.511
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.6603 0.6603
Trypanosoma brucei DNA polymerase kappa, putative 0.0032 0.306 0.281
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0047 0.528 0.5
Echinococcus granulosus dna polymerase kappa 0.0047 0.528 0.528
Schistosoma mansoni DNA polymerase IV / kappa 0.0014 0.0347 0.0347
Schistosoma mansoni aldehyde dehydrogenase 0.0073 0.9379 0.9379
Mycobacterium ulcerans aldehyde dehydrogenase 0.0073 0.9379 1
Mycobacterium ulcerans DNA polymerase IV 0.0047 0.528 0.5461
Loa Loa (eye worm) hypothetical protein 0.0077 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.528 0.511
Trypanosoma cruzi DNA polymerase kappa, putative 0.0047 0.528 0.511
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.6603 0.6603
Trypanosoma brucei DNA polymerase IV, putative 0.0047 0.528 0.511
Leishmania major DNA polymerase eta, putative 0.0077 1 1
Onchocerca volvulus Protein ultraspiracle homolog 0.0012 0 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0047 0.528 0.511
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0047 0.528 0.528
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0012 0 0.5
Leishmania major DNA polymerase kappa, putative 0.0047 0.528 0.511
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0047 0.528 0.528
Plasmodium falciparum DNA repair protein REV1, putative 0.0014 0.0347 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.8184 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) = 3.1623 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) 7.9433 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 11.2202 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 14.1254 uM PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 39.8107 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: Inhibitors of Regulator of G Protein Signaling (RGS) 4: qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504856] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Kappa. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588638] ChEMBL. No reference

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

No literature references available for this target.

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