Detailed information for compound 1602603

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 353.339 | Formula: C17H18F3N3O2
  • H donors: 0 H acceptors: 3 LogP: 3.28 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCC(CC1)c1onc(n1)c1ccccc1)CCC(F)(F)F
  • InChi: 1S/C17H18F3N3O2/c18-17(19,20)9-6-14(24)23-10-7-13(8-11-23)16-21-15(22-25-16)12-4-2-1-3-5-12/h1-5,13H,6-11H2
  • InChiKey: ROEPMLPFAFHQCH-UHFFFAOYSA-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
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Mycobacterium ulcerans TetR family transcriptional regulator Get druggable targets OG5_191427 All targets in OG5_191427
Mycobacterium ulcerans transcriptional regulator Get druggable targets OG5_191427 All targets in OG5_191427
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR Get druggable targets OG5_191427 All targets in OG5_191427
Mycobacterium leprae Probable transcriptional regulatory repressor protein (TetR-family) EthR Get druggable targets OG5_191427 All targets in OG5_191427
Mycobacterium ulcerans AcrR family transcriptional regulator Get druggable targets OG5_191427 All targets in OG5_191427

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 AcrR family transcriptional regulator 0.1667 1 0.5
Trypanosoma cruzi Voltage-dependent calcium channel subunit, putative 0.0062 0 0.5
Toxoplasma gondii transporter, cation channel family protein 0.0062 0 0.5
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.1667 1 0.5
Loa Loa (eye worm) calcium channel 0.0249 0.1169 1
Loa Loa (eye worm) hypothetical protein 0.0249 0.1169 1
Trypanosoma brucei Voltage-dependent calcium channel subunit, putative 0.0062 0 0.5
Brugia malayi Voltage-gated calcium channel, L-type, alpha subunit. C. elegans egl-19 ortholog 0.0249 0.1169 0.5
Echinococcus granulosus voltage dependent calcium channel 0.0249 0.1169 1
Schistosoma mansoni high voltage-activated calcium channel Cav2A 0.0249 0.1169 0.5
Echinococcus multilocularis voltage dependent calcium channel 0.0249 0.1169 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0249 0.1169 0.5
Echinococcus granulosus voltage dependent L type calcium channel subunit|voltage dependent calcium channel 0.0249 0.1169 1
Schistosoma mansoni high voltage-activated calcium channel Cav1 0.0249 0.1169 0.5
Echinococcus multilocularis voltage dependent calcium channel 0.0249 0.1169 0.5
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel|voltage dependent L type calcium channel subu 0.0249 0.1169 1
Schistosoma mansoni voltage-gated cation channel 0.0249 0.1169 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0249 0.1169 0.5
Echinococcus multilocularis voltage dependent calcium channel type d subunit 0.0249 0.1169 0.5
Mycobacterium ulcerans TetR family transcriptional regulator 0.1667 1 0.5
Echinococcus granulosus voltage dependent calcium channel type d subunit|voltage dependent calcium channel alpha 1 0.0249 0.1169 1
Mycobacterium ulcerans transcriptional regulator 0.1667 1 0.5
Echinococcus multilocularis voltage dependent L type calcium channel subunit 0.0249 0.1169 0.5

Activities

Activity type Activity value Assay description Source Reference
EC50 (binding) = 0.5 uM Inhibition of Mycobacterium tuberculosis H37Rv EthR in Mycobacterium tuberculosis H37Rv expressing GFP infected mouse in RAW264.7 cells assessed as potentiation of ethionamide-induced antitubercular activity after 5 days by SYTO60-based fluorescence microscopy ChEMBL. 22098589
IC50 (binding) = 9.1 uM Inhibition of EthR binding to ethA promoter in 106-bp biotinylated DNA preincubated for 5 mins measured for 3 mins by surface plasmon resonance assay ChEMBL. 22098589
Inhibition (binding) Inhibition of EthR binding to ethA promoter in 106-bp biotinylated DNA preincubated for 5 mins measured for 3 mins by surface plasmon resonance assay ChEMBL. 22098589

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.

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