Detailed information for compound 1233491

Basic information

Technical information
  • TDR Targets ID: 1233491
  • Name: 2-chloro-6-fluoro-N-[[5-[2-oxo-2-(4-phenylpip erazin-1-yl)ethyl]sulfanyl-1,3,4-oxadiazol-2- yl]methyl]benzamide
  • MW: 489.95 | Formula: C22H21ClFN5O3S
  • H donors: 1 H acceptors: 4 LogP: 3.25 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N1CCN(CC1)c1ccccc1)CSc1nnc(o1)CNC(=O)c1c(F)cccc1Cl
  • InChi: 1S/C22H21ClFN5O3S/c23-16-7-4-8-17(24)20(16)21(31)25-13-18-26-27-22(32-18)33-14-19(30)29-11-9-28(10-12-29)15-5-2-1-3-6-15/h1-8H,9-14H2,(H,25,31)
  • InChiKey: QFYMTRKFPLNJHX-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 2-chloro-6-fluoro-N-[[5-[[2-oxo-2-(4-phenyl-1-piperazinyl)ethyl]thio]-1,3,4-oxadiazol-2-yl]methyl]benzamide
  • 2-chloro-6-fluoro-N-[[5-[[2-keto-2-(4-phenylpiperazin-1-yl)ethyl]thio]-1,3,4-oxadiazol-2-yl]methyl]benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0088 0.1094 0.5
Loa Loa (eye worm) hypothetical protein 0.0147 0.3376 0.3376
Trypanosoma cruzi endonuclease G, putative 0.0088 0.1094 0.5
Trypanosoma cruzi DNA/RNA non-specific endonuclease protein-like, putative 0.0088 0.1094 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0147 0.3376 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0147 0.3376 1
Echinococcus multilocularis ectonucleotide 0.0124 0.2477 0.6061
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0124 0.2477 0.6061
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0147 0.3376 0.2563
Trypanosoma brucei endonuclease G, putative 0.0088 0.1094 0.5
Loa Loa (eye worm) hypothetical protein 0.0147 0.3376 0.3376
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0147 0.3376 1
Brugia malayi Type I phosphodiesterase / nucleotide pyrophosphatase family protein 0.0147 0.3376 0.3376
Leishmania major DNA/RNA non-specific endonuclease-like protein 0.0088 0.1094 0.5
Trypanosoma brucei endonuclease G, putative 0.0088 0.1094 0.5
Onchocerca volvulus 0.0317 1 1
Leishmania major endonuclease G, putative 0.0088 0.1094 0.5
Trypanosoma cruzi endonuclease G, putative 0.0088 0.1094 0.5
Loa Loa (eye worm) hypothetical protein 0.0124 0.2477 0.2477
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0317 1 1
Echinococcus granulosus ectonucleotide 0.0124 0.2477 0.6061
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0147 0.3376 0.2563
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0147 0.3376 1
Brugia malayi endonuclease G, mitochondrial precursor 0.0088 0.1094 0.1094
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0147 0.3376 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0147 0.3376 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0124 0.2477 0.6061
Toxoplasma gondii DNA/RNA non-specific endonuclease 0.0088 0.1094 0.5
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0147 0.3376 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0147 0.3376 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0147 0.3376 1
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0147 0.3376 0.2563
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0147 0.3376 1
Trypanosoma brucei endonuclease G, putative 0.0088 0.1094 0.5
Schistosoma mansoni hypothetical protein 0.0317 1 1
Loa Loa (eye worm) hypothetical protein 0.0147 0.3376 0.3376
Schistosoma mansoni ectonucleotide pyrophosphatase/phosphodiesterase 0.0147 0.3376 0.2563
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0147 0.3376 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 6.3096 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10.4179 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) 28.1838 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 56.2341 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) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] 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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