Detailed information for compound 1283297

Basic information

Technical information
  • TDR Targets ID: 1283297
  • Name: 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-methy lsulfonylphenyl)-1,2,4-oxadiazole
  • MW: 436.328 | Formula: C17H10F6N2O3S
  • H donors: 0 H acceptors: 4 LogP: 4.47 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: FC(c1cc(cc(c1)c1noc(n1)c1ccccc1S(=O)(=O)C)C(F)(F)F)(F)F
  • InChi: 1S/C17H10F6N2O3S/c1-29(26,27)13-5-3-2-4-12(13)15-24-14(25-28-15)9-6-10(16(18,19)20)8-11(7-9)17(21,22)23/h2-8H,1H3
  • InChiKey: PSCSDIDONWTWSP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3,5-bis(trifluoromethyl)phenyl]-5-(2-mesylphenyl)-1,2,4-oxadiazole
  • 8L-513S
  • 3-[3,5-bis(trifluoromethyl)phenyl]-5-[2-(methylsulfonyl)phenyl]-1,2,4-oxadiazole
  • MLS000326286
  • SMR000170407
  • ZINC01401001

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
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0121 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0121 1 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0121 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0121 1 1
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0121 1 0.5
Leishmania major p450 reductase, putative 0.0121 1 1
Schistosoma mansoni cytochrome P450 reductase 0.0121 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0121 1 0.5
Plasmodium falciparum nitric oxide synthase, putative 0.0121 1 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0121 1 1
Loa Loa (eye worm) FAD binding domain-containing protein 0.0121 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0121 1 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0075 0.2407 0.2407
Brugia malayi FAD binding domain containing protein 0.0121 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0061 0.0151 0.0151
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0121 1 0.5
Toxoplasma gondii flavodoxin domain-containing protein 0.006 0 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0107 0.7743 0.5
Trypanosoma cruzi p450 reductase, putative 0.0121 1 0.5
Giardia lamblia Hypothetical protein 0.0107 0.7743 0.5
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0121 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0121 1 1
Chlamydia trachomatis sulfite reductase 0.0075 0.2407 0.5
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0121 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.006 0 0.5
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0121 1 1
Trichomonas vaginalis sulfite reductase, putative 0.0121 1 1
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0121 1 1
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0121 1 0.5

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.8275 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors Targeting the Menin-MLL Interaction in MLL Related Leukemias: Competition With Texas Red Labeled MLL-derived Mutant Peptide. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Bacillus subtilis Sfp phosphopantetheinyl transferase (PPTase). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 50.1187 uM PubChem BioAssay. qHTS Assay for Inhibitors of Human alpha-Galactosidase at pH 4.5. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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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