Detailed information for compound 411855

Basic information

Technical information
  • TDR Targets ID: 411855
  • Name: 4-methyl-N-[2-piperidin-1-yl-5-(trifluorometh yl)phenyl]-3-(3-pyrimidin-4-ylpyridin-2-yl)ox ybenzamide
  • MW: 533.544 | Formula: C29H26F3N5O2
  • H donors: 1 H acceptors: 4 LogP: 5.71 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccc(c(c1)Oc1ncccc1c1ccncn1)C)Nc1cc(ccc1N1CCCCC1)C(F)(F)F
  • InChi: 1S/C29H26F3N5O2/c1-19-7-8-20(16-26(19)39-28-22(6-5-12-34-28)23-11-13-33-18-35-23)27(38)36-24-17-21(29(30,31)32)9-10-25(24)37-14-3-2-4-15-37/h5-13,16-18H,2-4,14-15H2,1H3,(H,36,38)
  • InChiKey: QLGAQJUHADDMHQ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-methyl-N-[2-(1-piperidyl)-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridyl)oxy]benzamide
  • 4-methyl-N-[2-(1-piperidyl)-5-(trifluoromethyl)phenyl]-3-[[3-(4-pyrimidinyl)-2-pyridyl]oxy]benzamide
  • 4-methyl-N-[2-piperidin-1-yl-5-(trifluoromethyl)phenyl]-3-(3-pyrimidin-4-ylpyridin-2-yl)oxy-benzamide
  • 4-methyl-N-[2-piperidino-5-(trifluoromethyl)phenyl]-3-[[3-(4-pyrimidyl)-2-pyridyl]oxy]benzamide
  • 4-methyl-N-[2-piperidino-5-(trifluoromethyl)phenyl]-3-[(3-pyrimidin-4-yl-2-pyridyl)oxy]benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens kinase insert domain receptor Starlite/ChEMBL References
Homo sapiens TEK tyrosine kinase, endothelial Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
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
Echinococcus granulosus Immunoglobulin 0.0011 0.0184 0.0264
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.0184 0.0198
Loa Loa (eye worm) hypothetical protein 0.0011 0.0184 0.0184
Echinococcus granulosus defective proboscis extension response 0.0011 0.0184 0.0264
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.013 0.6962 0.5
Loa Loa (eye worm) hypothetical protein 0.0011 0.0184 0.0184
Echinococcus granulosus twitchin 0.0014 0.0347 0.0498
Echinococcus multilocularis transcription factor Dp 1 0.0076 0.3838 0.5513
Echinococcus multilocularis roundabout 2 0.0011 0.0163 0.0234
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0163 0.0163
Schistosoma mansoni nephrin 0.0011 0.0163 0.0168
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.013 0.6962 0.5
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.013 0.6962 0.5
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.013 0.6962 1
Echinococcus granulosus roundabout 2 0.0022 0.0802 0.1152
Loa Loa (eye worm) CAMK/MLCK protein kinase 0.0011 0.0163 0.0163
Schistosoma mansoni nephrin 0.0018 0.0594 0.0791
Echinococcus granulosus neuroglian 0.0014 0.0347 0.0498
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0011 0.0163 0.0234
Loa Loa (eye worm) hypothetical protein 0.0011 0.0184 0.0184
Loa Loa (eye worm) hypothetical protein 0.0011 0.0163 0.0163
Schistosoma mansoni cell adhesion molecule 0.0011 0.0163 0.0168
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0104 0.5475 0.7864
Loa Loa (eye worm) hypothetical protein 0.0015 0.0392 0.0392
Echinococcus granulosus contactin 0.0011 0.0163 0.0234
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 0.0431 0.0431
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.013 0.6962 1
Echinococcus multilocularis Immunoglobulin 0.0011 0.0184 0.0264
Schistosoma mansoni neuroglian 0.0011 0.0163 0.0168
Echinococcus granulosus roundabout 2 0.0011 0.0163 0.0234
Echinococcus multilocularis neuroglian 0.0011 0.0163 0.0234
Schistosoma mansoni vesicular amine transporter 0.0011 0.0184 0.0198
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0011 0.0163 0.0168
Schistosoma mansoni retinoic acid receptor RXR 0.0104 0.5475 0.785
Brugia malayi Fibronectin type III domain containing protein 0.0016 0.0431 0.0431
Echinococcus granulosus neuroglian 0.0011 0.0163 0.0234
Echinococcus multilocularis Immunoglobulin 0.0011 0.0184 0.0264
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0011 0.0184 0.0264
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.013 0.6962 0.6962
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.01 0.5251 0.7543
Schistosoma mansoni cell adhesion molecule 0.0019 0.0639 0.0856
Echinococcus multilocularis roundabout 2 0.0011 0.0163 0.0234
Echinococcus multilocularis contactin neuroglian septate junction protein 0.0011 0.0163 0.0234
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0011 0.0163 0.0234
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0184 1 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.013 0.6962 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0163 0.0163
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.013 0.6962 0.5
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0011 0.0163 0.0234
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.013 0.6962 0.6962
Schistosoma mansoni cell adhesion molecule 0.0011 0.0163 0.0168
Loa Loa (eye worm) hypothetical protein 0.0018 0.0555 0.0555
Brugia malayi hypothetical protein 0.0016 0.0431 0.0431
Onchocerca volvulus Tyrosine kinase homolog 0.0172 0.9316 1
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0011 0.0163 0.0163
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0392 0.0563
Echinococcus granulosus roundabout 2 0.0011 0.0163 0.0234
Loa Loa (eye worm) hypothetical protein 0.0018 0.0555 0.0555
Loa Loa (eye worm) hypothetical protein 0.0016 0.0431 0.0431
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.0184 0.0198
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0163 0.0163
Echinococcus multilocularis roundabout 2 0.0022 0.0802 0.1152
Loa Loa (eye worm) hypothetical protein 0.0016 0.0431 0.0431
Loa Loa (eye worm) hypothetical protein 0.0016 0.0431 0.0431
Echinococcus multilocularis neuroglian 0.0014 0.0347 0.0498
Echinococcus granulosus transcription factor Dp 1 0.0076 0.3838 0.5513
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0011 0.0163 0.0234
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.013 0.6962 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 366 nM Inhibition of Tie2 by HTRF assay ChEMBL. 17253678
IC50 (binding) = 366 nM Inhibition of Tie2 by HTRF assay ChEMBL. 17253678
IC50 (binding) = 1300 nM Inhibition of KDR by HTRF assay ChEMBL. 17253678
IC50 (binding) = 1300 nM Inhibition of KDR by HTRF assay ChEMBL. 17253678

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.

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