Detailed information for compound 1455132

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 375.77 | Formula: C17H17ClF3NO3
  • H donors: 2 H acceptors: 2 LogP: 2.01 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.COc1ccc(cc1)CNCc1cccc(c1)Cl
  • InChi: 1S/C15H16ClNO.C2HF3O2/c1-18-15-7-5-12(6-8-15)10-17-11-13-3-2-4-14(16)9-13;3-2(4,5)1(6)7/h2-9,17H,10-11H2,1H3;(H,6,7)
  • InChiKey: LOIIUPYWXKWLGV-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
Mus musculus potassium inwardly-rectifying channel, subfamily J, member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) inward rectifying k channel family protein 1 Get druggable targets OG5_129389 All targets in OG5_129389
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129389 All targets in OG5_129389
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
Echinococcus granulosus TGF beta signal transducer SmadC 0.0028 0 0.5
Echinococcus granulosus smad 0.0028 0 0.5
Schistosoma mansoni smad1 5 8 and 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.104 0.104
Toxoplasma gondii hypothetical protein 0.0068 0.104 0.5
Schistosoma mansoni smad 0.0028 0 0.5
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0188 0.4171 0.4171
Loa Loa (eye worm) MH2 domain-containing protein 0.0412 1 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0028 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0068 0.104 0.104
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0188 0.4171 0.4171
Echinococcus granulosus Smad4 0.0028 0 0.5
Loa Loa (eye worm) transcription factor SMAD2 0.0412 1 1
Echinococcus multilocularis Smad4 0.0028 0 0.5
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0028 0 0.5
Schistosoma mansoni smad1 5 8 and 0.0028 0 0.5
Schistosoma mansoni smad1 5 8 and 0.0028 0 0.5
Echinococcus multilocularis smad 0.0028 0 0.5
Schistosoma mansoni Smad4 0.0028 0 0.5
Echinococcus multilocularis mothers against decapentaplegic 5 0.0028 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.12 um PUBCHEM_BIOASSAY: Manual electrophysiological patch clamp assay for SAR compounds that inhibit/block inward-rectifying potassium ion channel Kir2.1. (Class of assay: confirmatory) [Related pubchem assays: 1843 (Summary assay for Kir2.1 inhibitor assays.), 1672 (Primary HTS of 305616 compounds where 2592 were identified as active.)] 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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