Detailed information for compound 1235037

Basic information

Technical information
  • TDR Targets ID: 1235037
  • Name: [2-(2,4-dimethoxyphenyl)-2-oxoethyl] 3-(4-met hylphenyl)sulfonylpropanoate
  • MW: 406.449 | Formula: C20H22O7S
  • H donors: 0 H acceptors: 4 LogP: 2.7 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(OC)ccc1C(=O)COC(=O)CCS(=O)(=O)c1ccc(cc1)C
  • InChi: 1S/C20H22O7S/c1-14-4-7-16(8-5-14)28(23,24)11-10-20(22)27-13-18(21)17-9-6-15(25-2)12-19(17)26-3/h4-9,12H,10-11,13H2,1-3H3
  • InChiKey: IZSBQFRHZADNGX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • [2-(2,4-dimethoxyphenyl)-2-oxo-ethyl] 3-(4-methylphenyl)sulfonylpropanoate
  • 3-(4-methylphenyl)sulfonylpropanoic acid [2-(2,4-dimethoxyphenyl)-2-oxoethyl] ester
  • 3-(4-methylphenyl)sulfonylpropionic acid [2-(2,4-dimethoxyphenyl)-2-keto-ethyl] ester
  • ZINC04285466

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
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
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein 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
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
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
Trypanosoma brucei gambiense 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
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Neospora caninum Pc21g17280 protein, related 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
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
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative 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
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
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana 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
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma congolense DNA polymerase eta, putative 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
Trypanosoma cruzi DNA polymerase eta, putative 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
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
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0115 0.1612 0.2832
Giardia lamblia High cysteine membrane protein Group 2 0.0181 0.3099 1
Plasmodium vivax hypothetical protein, conserved 0.0043 0 0.5
Onchocerca volvulus 0.0043 0 0.5
Mycobacterium ulcerans beta-lactamase 0.0043 0 0.5
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.5287 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0115 0.1612 0.2832
Loa Loa (eye worm) hypothetical protein 0.0054 0.0239 0.0239
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0115 0.1612 0.2832
Brugia malayi proprotein convertase 2 0.0306 0.592 0.592
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1143 0.2008
Mycobacterium ulcerans lipase LipD 0.0043 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1143 0.2008
Echinococcus granulosus Furin 1 0.0115 0.1612 0.1612
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0296 0.5693 1
Brugia malayi neuroendocrine convertase 1 precursor 0.0306 0.592 0.592
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1143 0.2008
Onchocerca volvulus 0.0043 0 0.5
Brugia malayi ImpB/MucB/SamB family protein 0.0054 0.0239 0.0239
Schistosoma mansoni subfamily S8B unassigned peptidase (S08 family) 0.0487 1 1
Loa Loa (eye worm) endoprotease bli-4 0.0487 1 1
Schistosoma mansoni hypothetical protein 0.0094 0.1143 0.1143
Leishmania major DNA polymerase eta, putative 0.0054 0.0239 1
Trypanosoma brucei DNA polymerase eta, putative 0.0054 0.0239 1
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0115 0.1612 0.2832
Loa Loa (eye worm) hypothetical protein 0.0487 1 1
Echinococcus multilocularis 0.0393 0.7876 1
Trichomonas vaginalis proprotein convertase subtilisin/kexin type, putative 0.0094 0.1143 0.2008
Echinococcus multilocularis neuroendocrine convertase 2 0.0306 0.592 0.7516
Echinococcus multilocularis Furin 1 0.0115 0.1612 0.2047
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1143 0.2008
Echinococcus granulosus dna polymerase eta 0.0054 0.0239 0.0239
Mycobacterium ulcerans hypothetical protein 0.0043 0 0.5
Echinococcus granulosus proprotein convertase subtilisin:kexin type 5 0.0296 0.5693 0.5693
Schistosoma mansoni DNA polymerase eta 0.0054 0.0239 0.0239
Mycobacterium leprae conserved hypothetical protein 0.0043 0 0.5
Echinococcus granulosus neuroendocrine convertase 2 0.0306 0.592 0.592
Loa Loa (eye worm) hypothetical protein 0.0191 0.3326 0.3326
Echinococcus multilocularis dna polymerase eta 0.0054 0.0239 0.0303
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1143 0.2008
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0 0.5
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0296 0.5693 1
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1143 0.2008
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1143 0.2008
Toxoplasma gondii ABC1 family protein 0.0043 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1143 0.2008
Trichomonas vaginalis neuroendocrine convertase 2 precursor, putative 0.0094 0.1143 0.2008
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1143 0.2008
Onchocerca volvulus 0.0043 0 0.5
Loa Loa (eye worm) proprotein convertase 2 0.0115 0.1612 0.1612
Trichomonas vaginalis leucine-rich repeat protein, BspA family 0.0094 0.1143 0.2008
Brugia malayi celfurPC protein 0.0393 0.7876 0.7876
Schistosoma mansoni furin-1 (S08 family) 0.0212 0.3795 0.3795
Schistosoma mansoni subfamily S8B non-peptidase homologue (S08 family) 0.0115 0.1612 0.1612
Trichomonas vaginalis hypothetical protein 0.0094 0.1143 0.2008
Trypanosoma cruzi DNA polymerase eta, putative 0.0054 0.0239 1
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1143 0.2008
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0115 0.1612 0.2832
Trichomonas vaginalis Clan SB, family S8, subtilisin-like serine peptidase 0.0115 0.1612 0.2832
Mycobacterium leprae Probable lipase LipE 0.0043 0 0.5
Echinococcus granulosus furin 0.0487 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0094 0.1143 0.2008
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0 0.5
Echinococcus multilocularis proprotein convertase subtilisin:kexin type 5 0.0296 0.5693 0.7228

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 1.2589 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) 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) 18.526 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) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] 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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