Detailed information for compound 1823561

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 459.464 | Formula: C23H24F3N5O2
  • H donors: 1 H acceptors: 3 LogP: 5.16 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: C[C@@H]1O[C@H](C)CN(C1)c1ccc(cn1)Nc1ncc(c(n1)c1ccc(cc1)OC(F)(F)F)C
  • InChi: 1S/C23H24F3N5O2/c1-14-10-28-22(30-21(14)17-4-7-19(8-5-17)33-23(24,25)26)29-18-6-9-20(27-11-18)31-12-15(2)32-16(3)13-31/h4-11,15-16H,12-13H2,1-3H3,(H,28,29,30)/t15-,16+
  • InChiKey: KWNMDOSFAGCWDL-IYBDPMFKSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Mus musculus sonic hedgehog Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K06224 hedgehog, putative Get druggable targets OG5_131225 All targets in OG5_131225

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
Schistosoma mansoni hypothetical protein 0.0033 0.0539 0.0785
Loa Loa (eye worm) hypothetical protein 0.0069 0.2252 0.1811
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0035 0.0626 0.0626
Schistosoma mansoni survival motor neuron protein 0.0047 0.1201 0.1749
Loa Loa (eye worm) hypothetical protein 0.0061 0.1899 0.1437
Schistosoma mansoni hypothetical protein 0.0165 0.6864 0.9996
Schistosoma mansoni hypothetical protein 0.0047 0.1201 0.1749
Brugia malayi Hint module family protein 0.0061 0.1899 0.1808
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0035 0.0626 0.0626
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0058 0.1737 0.1737
Loa Loa (eye worm) hypothetical protein 0.0041 0.094 0.0423
Schistosoma mansoni hypothetical protein 0.0165 0.6867 1
Loa Loa (eye worm) hypothetical protein 0.0037 0.074 0.0212
Brugia malayi Calcitonin receptor-like protein seb-1 0.0048 0.1277 0.1179
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0048 0.1277 0.1179
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0048 0.1277 0.0779
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.1201 0.1102
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0539 0.0433
Onchocerca volvulus 0.0047 0.1201 0.5
Echinococcus granulosus survival motor neuron protein 1 0.023 1 1
Echinococcus multilocularis survival motor neuron protein 1 0.023 1 1
Brugia malayi Bromodomain containing protein 0.0037 0.0737 0.0633
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0058 0.1737 0.1737
Brugia malayi Bromodomain containing protein 0.0073 0.2452 0.2368
Loa Loa (eye worm) hypothetical protein 0.0048 0.1277 0.0779
Echinococcus granulosus Desert hedgehog protein 0.0226 0.9817 0.9817
Loa Loa (eye worm) hypothetical protein 0.004 0.085 0.0329
Brugia malayi Hint module family protein 0.0061 0.1899 0.1808
Loa Loa (eye worm) hypothetical protein 0.0061 0.1899 0.1437
Echinococcus multilocularis geminin 0.0165 0.6867 0.6867
Schistosoma mansoni bromodomain containing protein 0.0062 0.1904 0.2773
Schistosoma mansoni hypothetical protein 0.0165 0.6867 1
Echinococcus multilocularis hedgehog 0.0226 0.9817 0.9817
Loa Loa (eye worm) hypothetical protein 0.023 1 1
Echinococcus granulosus geminin 0.0165 0.6867 0.6867

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 500 nM Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay ChEMBL. 24176396

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.

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