Detailed information for compound 1390806

Basic information

Technical information
  • TDR Targets ID: 1390806
  • Name: 3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]ph enyl]propanoic acid
  • MW: 411.471 | Formula: C22H21NO5S
  • H donors: 2 H acceptors: 4 LogP: 4.1 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCc1ccc(cc1)S(=O)(=O)Nc1ccccc1Oc1cccc(c1)C
  • InChi: 1S/C22H21NO5S/c1-16-5-4-6-18(15-16)28-21-8-3-2-7-20(21)23-29(26,27)19-12-9-17(10-13-19)11-14-22(24)25/h2-10,12-13,15,23H,11,14H2,1H3,(H,24,25)
  • InChiKey: CQNFVRDSXAFRAI-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[4-[[2-(3-methylphenoxy)phenyl]sulfamoyl]phenyl]propionic acid
  • T5567573

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed), eta Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens tyrosyl-DNA phosphodiesterase 1 Starlite/ChEMBL No references
Homo sapiens polymerase (DNA directed) kappa Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania mexicana DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Mycobacterium ulcerans DNA polymerase IV Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania major DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein Get druggable targets OG5_129037 All targets in OG5_129037
Toxoplasma gondii BRCA1 C Terminus (BRCT) domain-containing protein Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania mexicana DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania mexicana 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 braziliensis tyrosyl-DNA phosphodiesterase, putative;with=GeneDB:LinJ33_V3.3210 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania infantum DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Cryptosporidium parvum tyrosyl-DNA phodphodiesterase 1 (tdp1) Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Schistosoma japonicum ko:K03511 DNA polymerase kappa subunit, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma congolense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania infantum DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma congolense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) Get druggable targets OG5_127393 All targets in OG5_127393
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
Echinococcus granulosus dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania mexicana tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania braziliensis DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Echinococcus multilocularis dna polymerase kappa Get druggable targets OG5_127393 All targets in OG5_127393
Toxoplasma gondii ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania mexicana DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus granulosus transcription factor Dp 1 Get druggable targets OG5_129037 All targets in OG5_129037
Brugia malayi polk-prov protein Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_127393 All targets in OG5_127393
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
Giardia lamblia DINP protein human, muc B family Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania major tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania donovani DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania donovani DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative,DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trichomonas vaginalis DNA polymerase IV / kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Schistosoma japonicum ko:K01113 phosphodiesterase/alkaline phosphatase D [EC3.1.4.1], putative Get druggable targets OG5_129037 All targets in OG5_129037
Mycobacterium tuberculosis Probable DNA polymerase IV DinX (pol IV 1) (DNA nucleotidyltransferase (DNA-directed)) Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania infantum tyrosyl-DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Mycobacterium ulcerans DNA polymerase IV Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma cruzi DNA polymerase eta, putative Get druggable targets OG5_128521 All targets in OG5_128521
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 Get druggable targets OG5_129037 All targets in OG5_129037
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei gambiense tyrosyl-DNA Phosphodiesterase (Tdp1), putative Get druggable targets OG5_129037 All targets in OG5_129037
Leishmania major 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 donovani tyrosyl-DNA phosphodiesterase-like protein Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma mansoni DNA polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Leishmania braziliensis DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus granulosus dna polymerase kappa Get druggable targets OG5_127393 All targets in OG5_127393
Leishmania infantum DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei DNA polymerase IV, putative Get druggable targets OG5_127393 All targets in OG5_127393
Cryptosporidium parvum DinB/family X-type DNA polymerase 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
Brugia malayi ImpB/MucB/SamB family protein Get druggable targets OG5_128521 All targets in OG5_128521
Trichomonas vaginalis DNA polymerase eta, putative Get druggable targets OG5_127393 All targets in OG5_127393
Echinococcus multilocularis dna polymerase eta Get druggable targets OG5_128521 All targets in OG5_128521
Schistosoma mansoni tyrosyl-DNA phosphodiesterase Get druggable targets OG5_129037 All targets in OG5_129037
Schistosoma japonicum ko:K03509 DNA polymerase eta subunit, 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
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_129037 All targets in OG5_129037
Trypanosoma brucei DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma brucei gambiense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
Trypanosoma congolense DNA polymerase kappa, putative Get druggable targets OG5_127393 All targets in OG5_127393
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
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0064 0.3585 0.3585
Trypanosoma brucei unspecified product 0.0088 0.8408 0.8197
Trypanosoma brucei DNA polymerase kappa, putative 0.0052 0.1203 0.0037
Trypanosoma cruzi DNA polymerase eta, putative 0.0095 0.973 0.9704
Trypanosoma brucei DNA polymerase kappa, putative 0.0096 1 1
Leishmania major DNA polymerase eta, putative 0.0095 0.973 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.008 0.6707 0.6468
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.008 0.6707 0.508
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.6707 0.627
Trypanosoma cruzi DNA polymerase kappa, putative 0.0096 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0096 1 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0096 1 0.5
Giardia lamblia DINP protein human, muc B family 0.0072 0.5177 0.5
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.008 0.6707 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.008 0.6707 0.6707
Mycobacterium ulcerans DNA polymerase IV 0.0096 1 0.5
Trichomonas vaginalis DNA polymerase eta, putative 0.0096 1 0.5
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0051 0.0901 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0096 1 1
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.008 0.6707 0.6468
Trypanosoma brucei DNA polymerase kappa, putative 0.0096 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0096 1 1
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.008 0.6707 0.6576
Trypanosoma brucei DNA polymerase IV, putative 0.0096 1 1
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0072 0.5177 1
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0064 0.3585 0.3585
Loa Loa (eye worm) hypothetical protein 0.0095 0.973 1
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.6707 0.6381
Trypanosoma brucei DNA polymerase kappa, putative 0.0052 0.1203 0.0037
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.008 0.6707 0.6381
Echinococcus multilocularis dna polymerase kappa 0.0096 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0064 0.3585 0.2821
Trypanosoma cruzi DNA polymerase kappa, putative 0.0096 1 1
Leishmania major DNA polymerase kappa, putative 0.0072 0.5177 0.4843
Trypanosoma cruzi DNA polymerase kappa, putative 0.0096 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0096 1 1
Mycobacterium ulcerans DNA polymerase IV 0.0096 1 0.5
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0072 0.5177 0.4843
Echinococcus multilocularis dna polymerase eta 0.0095 0.973 0.973
Trypanosoma brucei DNA polymerase eta, putative 0.0095 0.973 0.9695
Trypanosoma brucei DNA polymerase kappa, putative 0.0096 1 1
Brugia malayi ImpB/MucB/SamB family protein 0.0095 0.973 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0096 1 1
Echinococcus granulosus dna polymerase eta 0.0095 0.973 0.973
Trypanosoma brucei DNA polymerase kappa, putative 0.0072 0.5177 0.4537
Schistosoma mansoni DNA polymerase eta 0.0095 0.973 1
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.008 0.6707 0.6707
Trypanosoma brucei DNA polymerase kappa, putative 0.0096 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0052 0.1203 0.0037
Trypanosoma brucei DNA polymerase kappa, putative 0.0096 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0088 0.8408 0.8197
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0064 0.3585 0.2821
Trypanosoma brucei DNA polymerase kappa, putative 0.0096 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 17.7828 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 18.8876 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Kappa: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Tyrosyl-DNA Phosphodiesterase (TDP1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 19.9526 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Eta. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588636] ChEMBL. No reference
Potency (functional) 20.5962 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 21.1923 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. A quantitative high throughput screen for small molecules that induce DNA re-replication in MCF 10a normal breast cells. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of L3MBTL1. (Class of assay: confirmatory) [Related pubchem assays: 485292 (Probe Development Summary for Inhibitors of L3MBTL1)] ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of TDP-43 Inhibitors. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS of PTHR Inhibitors: Primary Screen. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 84.9214 uM PubChem BioAssay. qHTS for Inhibitors of Polymerase Eta: Confirmatory Assay for Cherry-picked Compounds. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] 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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