Detailed information for compound 1526391

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 345.34 | Formula: C14H14F3N3O2S
  • H donors: 0 H acceptors: 3 LogP: 2.64 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CC[C@H](C1)c1onc(n1)c1cccs1)CCC(F)(F)F
  • InChi: 1S/C14H14F3N3O2S/c15-14(16,17)5-3-11(21)20-6-4-9(8-20)13-18-12(19-22-13)10-2-1-7-23-10/h1-2,7,9H,3-6,8H2/t9-/m1/s1
  • InChiKey: RQBFWGXMSPJGPK-SECBINFHSA-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 leprae Probable transcriptional regulatory repressor protein (TetR-family) EthR 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 ulcerans AcrR family transcriptional regulator Get druggable targets OG5_191427 All targets in OG5_191427
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

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
Onchocerca volvulus 0.2067 1 1
Schistosoma mansoni hypothetical protein 0.2067 1 1
Onchocerca volvulus 0.1615 0.6009 0.2846
Mycobacterium ulcerans AcrR family transcriptional regulator 0.1667 0.6468 0.5
Mycobacterium ulcerans transcriptional regulator 0.1667 0.6468 0.5
Loa Loa (eye worm) DOMON domain-containing protein 0.1434 0.4422 0.4422
Loa Loa (eye worm) hypothetical protein 0.2067 1 1
Leishmania major hypothetical protein, conserved 0.2067 1 0.5
Brugia malayi Muscle positioning protein 4 0.1615 0.6009 0.2846
Loa Loa (eye worm) hypothetical protein 0.1615 0.6009 0.6009
Plasmodium vivax cysteine repeat modular protein 1, putative 0.2067 1 0.5
Trypanosoma cruzi hypothetical protein, conserved 0.2067 1 0.5
Toxoplasma gondii kringle domain-containing protein 0.2067 1 0.5
Mycobacterium ulcerans TetR family transcriptional regulator 0.1667 0.6468 0.5
Brugia malayi Kringle domain containing protein 0.2067 1 1
Schistosoma mansoni hypothetical protein 0.1434 0.4422 0.4048
Loa Loa (eye worm) hypothetical protein 0.1434 0.4422 0.4422
Echinococcus granulosus tissue type plasminogen activator 0.2067 1 0.5
Loa Loa (eye worm) TK/ROR protein kinase 0.2067 1 1
Plasmodium falciparum cysteine repeat modular protein 1 0.2067 1 0.5
Mycobacterium leprae Probable transcriptional regulatory repressor protein (TetR-family) EthR 0.1667 0.6468 0.5
Mycobacterium tuberculosis Transcriptional regulatory repressor protein (TetR-family) EthR 0.1667 0.6468 0.5
Echinococcus multilocularis tissue type plasminogen activator 0.2067 1 0.5

Activities

Activity type Activity value Assay description Source Reference
AUC (ADMET) = 0.1 ug/ml.hr AUC (0 to infinity) in Swiss mouse at 20 mg/kg, po administered with 100% DMSO by LC-MS/MS analysis ChEMBL. 22098589
CL (ADMET) = 4 microL/min/mg Intrinsic clearance in CD1 mouse liver microsomes by LC-MS-MS analysis ChEMBL. 21417236
CL (ADMET) = 4 microL/min/mg Intrinsic clearance in CD-1 mouse liver microsomes at 1 uM by LC-MS/MS analysis ChEMBL. 22098589
EC50 (binding) = 0.4 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) = 2 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
IC50 (binding) = 2 uM Inhibition of Mycobacterium tuberculosis EthR interaction to ethA promoter after 5 mins by surface plasmon resonance assay ChEMBL. 21417236
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
T1/2 (ADMET) = 298 min Half life in CD1 mouse liver microsomes by LC-MS-MS analysis ChEMBL. 21417236
T1/2 (ADMET) = 298 min Half life in CD-1 mouse liver microsomes at 1 uM by LC-MS/MS analysis 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

2 literature references were collected for this gene.

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