Detailed information for compound 1407825

Basic information

Technical information
  • TDR Targets ID: 1407825
  • Name: 2-(benzyl)-N-[3-[4-(2-fluorophenyl)piperazin- 1-yl]propyl]-1,3-benzoxazole-6-carboxamide
  • MW: 472.554 | Formula: C28H29FN4O2
  • H donors: 1 H acceptors: 2 LogP: 5.09 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(c1ccc2c(c1)oc(n2)Cc1ccccc1)NCCCN1CCN(CC1)c1ccccc1F
  • InChi: 1S/C28H29FN4O2/c29-23-9-4-5-10-25(23)33-17-15-32(16-18-33)14-6-13-30-28(34)22-11-12-24-26(20-22)35-27(31-24)19-21-7-2-1-3-8-21/h1-5,7-12,20H,6,13-19H2,(H,30,34)
  • InChiKey: LBNFZWLMFOARGW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • G706-0928
  • N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-(phenylmethyl)-1,3-benzoxazole-6-carboxamide
  • N-[3-[4-(2-fluorophenyl)-1-piperazinyl]propyl]-2-(phenylmethyl)-1,3-benzoxazole-6-carboxamide
  • NCGC00133175-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0049 0.0157 0.0252
Schistosoma mansoni voltage-gated potassium channel 0.0072 0.0784 0.1253
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0459 0.0815
Onchocerca volvulus 0.006 0.0446 1
Loa Loa (eye worm) hypothetical protein 0.006 0.0446 0.0791
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0049 0.0157 0.0157
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0049 0.0157 0.0157
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0049 0.0157 0.0304
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0049 0.0157 0.028
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0232 0.5182 1
Loa Loa (eye worm) hypothetical protein 0.0072 0.0784 0.1393
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0249 0.5631 0.5631
Loa Loa (eye worm) hypothetical protein 0.0049 0.0157 0.028
Schistosoma mansoni cellular tumor antigen P53 0.006 0.0446 0.0712
Echinococcus multilocularis hyperpolarization activated cyclic 0.0049 0.0157 0.0157
Schistosoma mansoni voltage-gated potassium channel 0.0272 0.6257 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0459 0.0815
Schistosoma mansoni voltage-gated potassium channel 0.0072 0.0784 0.1253
Schistosoma mansoni voltage-gated potassium channel 0.0272 0.6257 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0459 0.0815
Echinococcus granulosus voltage gated potassium channel 0.0072 0.0784 0.0784
Echinococcus granulosus hyperpolarization activated cyclic 0.0049 0.0157 0.0157
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0249 0.5631 1
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0049 0.0157 0.0157
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0072 0.0784 0.0784
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0049 0.0157 0.028
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0049 0.0157 0.0157
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0232 0.5182 1
Echinococcus granulosus hyperpolarization activated cyclic 0.0049 0.0157 0.0157
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.0157 0.0252
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0049 0.0157 0.0252
Echinococcus multilocularis voltage gated potassium channel 0.0072 0.0784 0.0784
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0049 0.0157 0.0252
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0049 0.0157 0.0157
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0049 0.0157 0.0304
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0049 0.0157 0.0252
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0249 0.5631 0.5631
Brugia malayi Cyclic-nucleotide gated cation channel 0.0049 0.0157 0.028
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0049 0.0157 0.0252
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.6427 1
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0249 0.5631 1
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0049 0.0157 0.0157
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0049 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.006 0.0459 0.0815
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0072 0.0784 0.1393
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0072 0.0784 0.0784
Echinococcus multilocularis hyperpolarization activated cyclic 0.0049 0.0157 0.0157
Loa Loa (eye worm) hypothetical protein 0.0216 0.473 0.84

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 11.2202 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 12.5893 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 14.1254 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) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) = 79.4328 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of DNA Polymerase Beta. (Class of assay: confirmatory) ChEMBL. No reference

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

No literature references available for this target.

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