Detailed information for compound 1447216

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 397.431 | Formula: C21H26F3NO3
  • H donors: 2 H acceptors: 2 LogP: 3.05 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C(F)(F)F.COc1ccc(cc1)CNCc1ccc(cc1)C(C)(C)C
  • InChi: 1S/C19H25NO.C2HF3O2/c1-19(2,3)17-9-5-15(6-10-17)13-20-14-16-7-11-18(21-4)12-8-16;3-2(4,5)1(6)7/h5-12,20H,13-14H2,1-4H3;(H,6,7)
  • InChiKey: FVKVRRIQOLNCLT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Loa Loa (eye worm) vps4b-prov protein 0.0069 0.0005 0.0009
Brugia malayi transitional endoplasmic reticulum ATPase TER94, putative 0.0552 0.382 0.6768
Toxoplasma gondii transitional endoplasmic reticulum ATPase, putative 0.0798 0.5769 0.5769
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1265 0.9458 0.9457
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.0552 0.382 0.3817
Loa Loa (eye worm) hypothetical protein 0.0188 0.095 0.1683
Mycobacterium ulcerans ATPase 0.0798 0.5769 0.5
Trypanosoma cruzi katanin, putative 0.0069 0.0005 0.0000043848
Echinococcus multilocularis muscleblind protein 0.0158 0.071 0.0705
Trypanosoma cruzi katanin, putative 0.0069 0.0005 0.0000043848
Trypanosoma cruzi katanin, putative 0.0069 0.0005 0.0000043848
Trypanosoma brucei Valosin-containing protein 0.1265 0.9458 1
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0188 0.095 0.1683
Trypanosoma cruzi metalloprotease, putative 0.0069 0.0005 0.0000043848
Brugia malayi Pre-SET motif family protein 0.022 0.1201 0.2121
Trypanosoma cruzi vacuolar transport protein 4A, putative 0.0069 0.0005 0.0000043848
Loa Loa (eye worm) hypothetical protein 0.0782 0.5642 1
Mycobacterium tuberculosis Putative conserved ATPase 0.0798 0.5769 0.5
Trypanosoma cruzi vesicular transport protein (CDC48 homologue), putative 0.0069 0.0005 0.0000043848
Trypanosoma cruzi Valosin-containing protein, putative 0.1265 0.9458 1
Trichomonas vaginalis proteasome-activating nucleotidase, putative 0.0315 0.1954 0.195
Echinococcus multilocularis muscleblind protein 1 0.0158 0.071 0.0705
Brugia malayi valosin containing protein 0.0782 0.5642 1
Brugia malayi ATPase, AAA family protein 0.0069 0.0005 0.0000073523
Plasmodium vivax cell division cycle protein 48 homologue, putative 0.1265 0.9458 1
Brugia malayi vps4b-prov protein 0.0069 0.0005 0.0000073523
Schistosoma mansoni cell division control protein 48 aaa family protein 0.0552 0.382 0.3817
Trypanosoma cruzi katanin-like protein, putative 0.0069 0.0005 0.0000043848
Loa Loa (eye worm) hypothetical protein 0.0158 0.071 0.1259
Toxoplasma gondii cell division protein CDC48CY 0.1334 1 1
Brugia malayi vesicle-fusing ATPase 0.0782 0.5642 1
Loa Loa (eye worm) vesicle-fusing ATPase 0.0782 0.5642 1
Trypanosoma cruzi vacuolar protein sorting-associated protein 4, putative 0.0069 0.0005 0.0000043848
Toxoplasma gondii katanin-like family protein 0.0069 0.0005 0.0005
Trichomonas vaginalis 26S protease regulatory subunit S10b, putative 0.0315 0.1954 0.195
Loa Loa (eye worm) hypothetical protein 0.0158 0.071 0.1259
Loa Loa (eye worm) fidgetin protein 0.0069 0.0005 0.0009
Loa Loa (eye worm) VCP protein 0.0552 0.382 0.6771
Echinococcus multilocularis transitional endoplasmic reticulum atpase 0.1334 1 1
Echinococcus granulosus muscleblind protein 0.0158 0.071 0.0705
Brugia malayi Muscleblind-like protein 0.0158 0.071 0.1251
Trichomonas vaginalis spermatogenesis associated factor, putative 0.1334 1 1
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.022 0.1201 0.2128
Schistosoma mansoni cell division control protein 48 aaa family protein 0.1334 1 1
Entamoeba histolytica transitional endoplasmic reticulum ATPase, putative 0.1265 0.9458 1
Onchocerca volvulus Transitional endoplasmic reticulum ATPase homolog 0.1334 1 1
Loa Loa (eye worm) ATPase 0.0069 0.0005 0.0009
Entamoeba histolytica cdc48-like protein, putative 0.1265 0.9458 1
Trichomonas vaginalis set domain proteins, putative 0.025 0.1441 0.1437
Trypanosoma cruzi katanin, putative 0.0069 0.0005 0.0000043848
Giardia lamblia AAA family ATPase 0.0798 0.5769 1
Plasmodium falciparum cell division cycle protein 48 homologue, putative 0.1265 0.9458 1
Toxoplasma gondii cell division protein CDC48AP 0.0798 0.5769 0.5769
Leishmania major Transitional endoplasmic reticulum ATPase, putative,valosin-containing protein homolog 0.1265 0.9458 1
Trypanosoma cruzi katanin, putative 0.0069 0.0005 0.0000043848

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 1.27 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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.