Detailed information for compound 1951414

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.392 | Formula: C23H18FNO3
  • H donors: 1 H acceptors: 2 LogP: 4.86 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc2c(c1)cc(n2Cc1cccc(c1)C(=O)O)c1ccccc1F
  • InChi: 1S/C23H18FNO3/c1-28-18-9-10-21-17(12-18)13-22(19-7-2-3-8-20(19)24)25(21)14-15-5-4-6-16(11-15)23(26)27/h2-13H,14H2,1H3,(H,26,27)
  • InChiKey: LOSCONKFBKENAT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Prostanoid EP1 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans chitinase/cellulase 0.0354 0 0.5
Leishmania major chitinase 0.0416 1 0.5
Entamoeba histolytica chitinase, putative 0.0416 1 0.5
Mycobacterium tuberculosis Possible chitinase 0.0354 0 0.5
Brugia malayi endochitinase 0.0416 1 0.5
Onchocerca volvulus Putative endochitinase 0.0416 1 0.5
Onchocerca volvulus Putative endochitinase 0.0416 1 0.5
Onchocerca volvulus Putative endochitinase 0.0416 1 0.5
Loa Loa (eye worm) chitinase I 0.0416 1 1
Loa Loa (eye worm) cuticular endochitinase 0.0416 1 1
Onchocerca volvulus Putative endochitinase 0.0416 1 0.5
Onchocerca volvulus Putative endochitinase 0.0416 1 0.5
Brugia malayi Endochitinase 0.0416 1 0.5
Mycobacterium ulcerans chitinase/cellulase 0.0354 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 32 nM BindingDB_Patents: Cell Response Assay. The rat EP1 receptor-expressing cells were washed with the assay buffer. 100 µL of a fluorescent calcium indicator (Calcium kit II, Fluo 4 (Dojindo Laboratories).The intracellular calcium concentration was measured as a fluorescent signal using FDSS (registered trademark) 7000 (manufactured by Hamamatsu Photonics K. K.). 50 µL of each test compound (final concentrations: 1 nM to 10 µM) was added to each well after 20 seconds from initiating the reading of the fluorescent signal, and the fluorescence signal was measured for 60 seconds. Then, 50 µL of a prostaglandin E2 buffer solution was added to each well (final concentration 10 nM) and the fluorescence signal was measured for 60 seconds. 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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