Detailed information for compound 1094709

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 376.372 | Formula: C20H19F3N2O2
  • H donors: 0 H acceptors: 1 LogP: 4.59 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1ccc(cc1)OC(CCn1cncc1)COc1ccccc1)(F)F
  • InChi: 1S/C20H19F3N2O2/c21-20(22,23)16-6-8-18(9-7-16)27-19(10-12-25-13-11-24-15-25)14-26-17-4-2-1-3-5-17/h1-9,11,13,15,19H,10,12,14H2
  • InChiKey: AETCGTDRNIFRKZ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 dioxygenase 0.0085 0 0.5
Plasmodium falciparum cytochrome b-c1 complex subunit Rieske, putative 0.0527 0.4176 1
Mycobacterium ulcerans ring-hydroxylating dioxygenase, large terminal subunit 0.0085 0 0.5
Schistosoma mansoni ubiquinol--cytochrome C reductase 0.1143 1 0.5
Mycobacterium tuberculosis Probable rieske iron-sulfur protein QcrA 0.0085 0 0.5
Mycobacterium ulcerans oxidoreductase 0.0085 0 0.5
Trypanosoma cruzi rieske iron-sulfur protein, mitochondrial precursor, putative 0.0527 0.4176 1
Trypanosoma brucei rieske iron-sulfur protein, mitochondrial precursor 0.0527 0.4176 0.5
Mycobacterium tuberculosis Possible dioxygenase 0.0085 0 0.5
Echinococcus granulosus ubiquinol cytochrome c reductase Rieske 0.1143 1 0.5
Trypanosoma cruzi rieske iron-sulfur protein, mitochondrial precursor, putative 0.0527 0.4176 1
Mycobacterium ulcerans hypothetical protein 0.0085 0 0.5
Mycobacterium ulcerans oxidoreductase 0.0085 0 0.5
Mycobacterium tuberculosis Unknown protein 0.0085 0 0.5
Loa Loa (eye worm) hypothetical protein 0.1143 1 1
Mycobacterium ulcerans Rieske iron-sulfur protein QcrA 0.0085 0 0.5
Brugia malayi ubiquinol-cytochrome c reductase, iron-sulfur subunit family protein 0.1143 1 1
Loa Loa (eye worm) ubiquinol-cytochrome c reductase 0.1143 1 1
Plasmodium vivax ubiquinol cytochrome c oxidoreductase, putative 0.0527 0.4176 1
Mycobacterium leprae Probable Rieske iron-sulfur protein QcrA (Ubiquinol-cytochrome C reductase iron-sulfur subunit) 0.0085 0 0.5
Echinococcus multilocularis ubiquinol cytochrome c reductase, Rieske 0.1143 1 0.5
Leishmania major reiske iron-sulfur protein precursor, putative 0.0527 0.4176 1
Wolbachia endosymbiont of Brugia malayi Rieske Fe-S protein 0.0527 0.4176 0.5
Toxoplasma gondii ubiquinol cytochrome c oxidoreductase, putative 0.0527 0.4176 1
Loa Loa (eye worm) transcription factor SMAD2 0.0099 0.0136 0.0136
Mycobacterium ulcerans oxidoreductase 0.0085 0 0.5
Loa Loa (eye worm) MH2 domain-containing protein 0.0099 0.0136 0.0136

Activities

Activity type Activity value Assay description Source Reference
CC50 (ADMET) = 17.86 ug ml-1 Cytotoxicity against mouse J774A1 cells by MTT assay ChEMBL. 19913413
IC50 (functional) = 0.56 ug ml-1 Antileishmanial activity against Leishmania donovani amastigotes ChEMBL. 19913413
Inhibition (functional) = 58 % Antileishmanial activity against Leishmania donovani infected in hamster assessed inhibition of parasite growth at 50 mg/kg, ip for 10 days ChEMBL. 19913413
Inhibition (functional) = 100 % Antileishmanial activity against Leishmania donovani promastigotes at 10 ug/mL ChEMBL. 19913413

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Leishmania donovani ChEMBL23 19913413

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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