Detailed information for compound 57162

Basic information

Technical information
  • TDR Targets ID: 57162
  • Name: N-[6-(2,4-difluorophenyl)sulfanyl-1-oxo-2,3-d ihydroinden-5-yl]methanesulfonamide
  • MW: 369.406 | Formula: C16H13F2NO3S2
  • H donors: 1 H acceptors: 3 LogP: 2.9 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: Fc1ccc(c(c1)F)Sc1cc2C(=O)CCc2cc1NS(=O)(=O)C
  • InChi: 1S/C16H13F2NO3S2/c1-24(21,22)19-13-6-9-2-4-14(20)11(9)8-16(13)23-15-5-3-10(17)7-12(15)18/h3,5-8,19H,2,4H2,1H3
  • InChiKey: HDUWKQUHMUSICC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[6-(2,4-difluorophenyl)sulfanyl-1-oxo-indan-5-yl]methanesulfonamide
  • N-[6-[(2,4-difluorophenyl)thio]-1-oxo-5-indanyl]methanesulfonamide
  • N-[6-[(2,4-difluorophenyl)thio]-1-keto-indan-5-yl]methanesulfonamide
  • L 745337

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase) Starlite/ChEMBL References
Homo sapiens prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) Starlite/ChEMBL 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 0.5 ml min-1 Plasma clearance rate was determined for the compound in rats ChEMBL. 8523403
CL (ADMET) = 0.5 ml min-1 Plasma clearance rate was determined for the compound in squirrel monkeys ChEMBL. 8523403
ED30 (functional) = 0.21 MPK In vivo antiinflammatory activity by the Carrageenan-induced rat paw edema assay ChEMBL. 8523403
F (ADMET) = 90 % Bioavailability in rat ChEMBL. 8523403
F (ADMET) = 145 % Bioavailability in squirrel monkey ChEMBL. 8523403
IC50 (binding) = 0.02 uM In vitro inhibition of prostaglandin G/H synthase 2 (COX-2). ChEMBL. 7473585
IC50 (binding) = 0.02 uM In vitro inhibition of prostaglandin G/H synthase 2 (COX-2). ChEMBL. 7473585
IC50 (binding) = 0.023 uM In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells ChEMBL. 8523403
IC50 (binding) = 0.023 uM In vitro inhibition of prostaglandin G/H synthase 2 expressed in human osteosarcoma 143 cells ChEMBL. 8523403
IC50 (binding) = 0.029 uM Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells ChEMBL. 10021918
IC50 (binding) = 0.029 uM Inhibition of human Prostaglandin G/H synthase 2 expressed in CHO (chinese hamster ovary) cells ChEMBL. 10021918
IC50 (binding) = 0.14 uM Inhibition of purified recombinant human Prostaglandin G/H synthase 2 ChEMBL. 10021918
IC50 (binding) = 0.14 uM Inhibition of purified recombinant human Prostaglandin G/H synthase 2 ChEMBL. 10021918
IC50 (binding) = 1.6 uM Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay ChEMBL. 10021918
IC50 (binding) = 1.6 uM Inhibition of Prostaglandin G/H synthase 1 activity in U937 microsomal assay ChEMBL. 10021918
IC50 (binding) > 10 uM In vitro inhibition of prostaglandin G/H synthase 1. ChEMBL. 7473585
IC50 (binding) > 10 uM In vitro inhibition of prostaglandin G/H synthase 1. ChEMBL. 7473585
IC50 (binding) > 50 uM Inhibition of Prostaglandin G/H synthase 1 in human U937 cells ChEMBL. 8523403
IC50 (binding) > 50 uM Inhibition of Prostaglandin G/H synthase 1 in human U937 cells ChEMBL. 8523403
IC50 (binding) > 100 uM Inhibition of purified recombinant human Prostaglandin G/H synthase 1 ChEMBL. 10021918
IC50 (binding) > 100 uM Inhibition of purified recombinant human Prostaglandin G/H synthase 1 ChEMBL. 10021918
Selectivity (binding) > 500 Ratio of IC50 of COX-1 to COX-2. ChEMBL. 7473585
Selectivity (binding) > 500 Ratio of IC50 of COX-1 to COX-2. ChEMBL. 7473585
T1/2 (ADMET) = 6.9 hr Plasma terminal half life in squirrel monkeys at a dose of 1 mg/kg administered intravenously ChEMBL. 8523403

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

3 literature references were collected for this gene.

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