Detailed information for compound 72060

Basic information

Technical information
  • TDR Targets ID: 72060
  • Name: 2-[4-(4-phenylmethoxyphenyl)sulfonylphenoxy]o ctanoic acid
  • MW: 482.589 | Formula: C27H30O6S
  • H donors: 1 H acceptors: 4 LogP: 6.66 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCC(C(=O)O)Oc1ccc(cc1)S(=O)(=O)c1ccc(cc1)OCc1ccccc1
  • InChi: 1S/C27H30O6S/c1-2-3-4-8-11-26(27(28)29)33-23-14-18-25(19-15-23)34(30,31)24-16-12-22(13-17-24)32-20-21-9-6-5-7-10-21/h5-7,9-10,12-19,26H,2-4,8,11,20H2,1H3,(H,28,29)
  • InChiKey: FDGCMJHVTHCAQP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-[4-(4-benzyloxyphenyl)sulfonylphenoxy]octanoic acid
  • 2-[4-(4-benzoxyphenyl)sulfonylphenoxy]caprylic acid
  • 2-[4-[4-(phenylmethoxy)phenyl]sulfonylphenoxy]octanoic acid
  • 2-[4-[4-(benzyloxy)phenyl]sulfonylphenoxy]caprylic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL References
Homo sapiens chymotrypsin C (caldecrin) Starlite/ChEMBL 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
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Trypsin family protein chymotrypsin C (caldecrin) 268 aa 236 aa 21.6 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0089 0.0728 0.288
Schistosoma mansoni lipoxygenase 0.0579 1 1
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.005 0 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0089 0.0728 0.288
Onchocerca volvulus 0.0184 0.2526 1
Echinococcus granulosus lipoxygenase domain containing protein 0.0184 0.2526 0.2526
Brugia malayi Doublecortin family protein 0.0184 0.2526 1
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.005 0 0.5
Brugia malayi ShTK domain containing protein 0.0089 0.0728 0.288
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0184 0.2526 1
Loa Loa (eye worm) tyrosinase 1 0.0089 0.0728 0.288
Schistosoma mansoni polycystin 1-related 0.0184 0.2526 0.2526
Onchocerca volvulus 0.0184 0.2526 1
Brugia malayi Common central domain of tyrosinase family protein 0.0089 0.0728 0.288
Echinococcus granulosus lipoxygenase domain containing protein 0.0184 0.2526 0.2526
Loa Loa (eye worm) ShTK domain-containing protein 0.0089 0.0728 0.288
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5
Giardia lamblia Kinase, CMGC MAPK 0.005 0 0.5
Schistosoma mansoni lipoxygenase 0.0248 0.3736 0.3736
Echinococcus granulosus Polycystic kidney disease protein 0.0184 0.2526 0.2526
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0161 0.2094 0.829
Schistosoma mansoni hypothetical protein 0.0164 0.2143 0.2143
Brugia malayi hypothetical protein 0.0184 0.2526 1
Echinococcus granulosus RUN 0.0184 0.2526 0.2526
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0089 0.0728 0.288
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.005 0 0.5
Schistosoma mansoni hypothetical protein 0.0164 0.2143 0.2143
Echinococcus granulosus geminin 0.0164 0.2143 0.2143
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.005 0 0.5
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0089 0.0728 0.288
Onchocerca volvulus 0.0161 0.2094 0.7598
Plasmodium vivax multidomain scavenger receptor, putative 0.0184 0.2526 0.5
Schistosoma mansoni tyrosinase precursor 0.0422 0.7032 0.7032
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0089 0.0728 0.288
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.43 0.5
Brugia malayi hypothetical protein 0.0161 0.2094 0.829
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5
Loa Loa (eye worm) ShTK domain-containing protein 0.0089 0.0728 0.288
Echinococcus multilocularis RUN 0.0184 0.2526 0.2526
Schistosoma mansoni rab6-interacting 0.0184 0.2526 0.2526
Brugia malayi Calcitonin receptor-like protein seb-1 0.0053 0.0052 0.0206
Echinococcus multilocularis Polycystic kidney disease protein 0.0184 0.2526 0.2526
Echinococcus multilocularis lipoxygenase domain containing protein 0.0184 0.2526 0.2526
Trichomonas vaginalis CMGC family protein kinase 0.005 0 0.5
Schistosoma mansoni tyrosinase precursor 0.0422 0.7032 0.7032
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0579 1 1
Schistosoma mansoni rab6-interacting 0.0184 0.2526 0.2526
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.005 0 0.5
Echinococcus multilocularis geminin 0.0164 0.2143 0.2143
Loa Loa (eye worm) hypothetical protein 0.0053 0.0052 0.0206
Trypanosoma brucei protein kinase, putative 0.005 0 0.5
Schistosoma mansoni hypothetical protein 0.0184 0.2526 0.2526
Brugia malayi hypothetical protein 0.0184 0.2526 1
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0053 0.0052 0.0206
Echinococcus multilocularis lipoxygenase domain containing protein 0.0184 0.2526 0.2526
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.005 0 0.5
Plasmodium falciparum LCCL domain-containing protein 0.0184 0.2526 0.5
Schistosoma mansoni loxhd1 0.0184 0.2526 0.2526
Loa Loa (eye worm) hypothetical protein 0.0184 0.2526 1
Loa Loa (eye worm) hypothetical protein 0.0089 0.0728 0.288
Loa Loa (eye worm) doublecortin family protein 0.0184 0.2526 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0053 0.0052 0.0206

Activities

Activity type Activity value Assay description Source Reference
Decrease in IC50 (binding) = 7 Preincubated with beta-lactamase, inhibitory activity expressed as fold decrease in IC50(ie. improved activity) ChEMBL. 11931626
Decrease in IC50 (binding) = 7 Preincubated with beta-lactamase, inhibitory activity expressed as fold decrease in IC50(ie. improved activity) ChEMBL. 11931626
DLS Concentration (binding) = 500 uM Aggregates forming ability by dynamic light scattering(DLS). ChEMBL. 11931626
IC50 (binding) = 3 uM Inhibitory activity against beta-lactamase ChEMBL. 11931626
IC50 (binding) = 3 uM Inhibitory activity against beta-lactamase ChEMBL. 11931626
IC50 (binding) = 13 uM Inhibitory activity against chymotrypsinogen ChEMBL. 11931626
IC50 (binding) = 13 uM Inhibitory activity against chymotrypsinogen ChEMBL. 11931626
Increase in IC50 (binding) = 9 The effect of 10-fold increase in enzyme concentration on beta-lactamase inhibition. ChEMBL. 11931626
Increase in IC50 (binding) = 9 The effect of 10-fold increase in enzyme concentration on beta-lactamase inhibition. ChEMBL. 11931626

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.