Detailed information for compound 67186

Basic information

Technical information
  • TDR Targets ID: 67186
  • Name: 3-[3-[(4-fluorophenyl)methyl]-5-[(4-fluorophe nyl)sulfonylamino]indol-1-yl]propanoic acid
  • MW: 470.488 | Formula: C24H20F2N2O4S
  • H donors: 2 H acceptors: 4 LogP: 4.08 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CCn1cc(c2c1ccc(c2)NS(=O)(=O)c1ccc(cc1)F)Cc1ccc(cc1)F
  • InChi: 1S/C24H20F2N2O4S/c25-18-3-1-16(2-4-18)13-17-15-28(12-11-24(29)30)23-10-7-20(14-22(17)23)27-33(31,32)21-8-5-19(26)6-9-21/h1-10,14-15,27H,11-13H2,(H,29,30)
  • InChiKey: MUXVVHHGPZKOAK-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3-[(4-fluorophenyl)methyl]-5-[(4-fluorophenyl)sulfonylamino]-1-indolyl]propanoic acid
  • 3-[3-(4-fluorobenzyl)-5-[(4-fluorophenyl)sulfonylamino]indol-1-yl]propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Thromboxane A2 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni opsin-like receptor Thromboxane A2 receptor   341 aa 313 aa 22.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus short transient receptor potential channel 6 0.0029 1 1
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0027 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0027 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0029 1 1
Echinococcus multilocularis transient receptor potential cation channel 0.0029 1 1
Leishmania major hypothetical protein, unknown function 0.0027 0 0.5
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0027 0 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0027 0 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0027 0 0.5
Onchocerca volvulus 0.0027 0 0.5
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0027 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0027 0 0.5
Onchocerca volvulus Transient receptor potential cation channel trpm homolog 0.0027 0 0.5
Toxoplasma gondii hypothetical protein 0.0027 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0027 0 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0027 0 0.5
Echinococcus multilocularis short transient receptor potential channel 6 0.0029 1 1
Leishmania major hypothetical protein, conserved 0.0027 0 0.5
Echinococcus multilocularis transient receptor potential cation channel 0.0029 1 1
Toxoplasma gondii hypothetical protein 0.0027 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0027 0 0.5
Echinococcus granulosus transient receptor potential cation channel 0.0029 1 1
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0027 0 0.5
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0027 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0027 0 0.5
Schistosoma mansoni transient receptor potential channel 0.0029 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) uM Inhibitory activity against human platelet microsomal TXA2 synthase; Not determined ChEMBL. No reference
IC50 (binding) 0 uM Inhibitory activity against human platelet microsomal TXA2 synthase; Not determined ChEMBL. No reference
Kd (functional) = 9.32 Compound was tested for TXA2 receptor antagonism by measuring its ability to inhibit contraction of rat aorta induced by the stable TXA2 agonist U-46,619 at 1 micromol ChEMBL. No reference
pA2 (functional) = 9.32 Compound was tested for TXA2 receptor antagonism by measuring its ability to inhibit contraction of rat aorta induced by the stable TXA2 agonist U-46,619 at 1 micromol 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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