Detailed information for compound 348424

Basic information

Technical information
  • TDR Targets ID: 348424
  • Name: N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin- 4-yl]-4-aminopyrazolo[3,4-d]pyrimidin-3-yl]-2 -methoxyphenyl]-2-fluoro-4-(trifluoromethyl)b enzamide
  • MW: 654.658 | Formula: C32H34F4N8O3
  • H donors: 2 H acceptors: 5 LogP: 3.84 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc(ccc1NC(=O)c1ccc(cc1F)C(F)(F)F)c1nn(c2c1c(N)ncn2)C1CCN(CC1)C1CCN(CC1)C(=O)C
  • InChi: 1S/C32H34F4N8O3/c1-18(45)42-11-7-21(8-12-42)43-13-9-22(10-14-43)44-30-27(29(37)38-17-39-30)28(41-44)19-3-6-25(26(15-19)47-2)40-31(46)23-5-4-20(16-24(23)33)32(34,35)36/h3-6,15-17,21-22H,7-14H2,1-2H3,(H,40,46)(H2,37,38,39)
  • InChiKey: AGIZACGBAVDGOW-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-[4-[1-[1-(1-acetyl-4-piperidyl)-4-piperidyl]-4-amino-pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxy-phenyl]-2-fluoro-4-(trifluoromethyl)benzamide
  • N-[4-[1-[1-(1-acetyl-4-piperidinyl)-4-piperidinyl]-4-amino-3-pyrazolo[3,4-d]pyrimidinyl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
  • N-[4-[4-azanyl-1-[1-(1-ethanoylpiperidin-4-yl)piperidin-4-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-methoxy-phenyl]-2-fluoro-4-(trifluoromethyl)benzamide
  • N-[4-[1-[1-(1-acetylpiperidin-4-yl)piperidin-4-yl]-4-aminopyrazolo[5,4-d]pyrimidin-3-yl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
  • N-[4-[1-[1-(1-acetyl-4-piperidyl)-4-piperidyl]-4-amino-pyrazolo[5,4-d]pyrimidin-3-yl]-2-methoxy-phenyl]-2-fluoro-4-(trifluoromethyl)benzamide
  • N-[4-[1-[1-(1-acetyl-4-piperidinyl)-4-piperidinyl]-4-amino-3-pyrazolo[5,4-d]pyrimidinyl]-2-methoxyphenyl]-2-fluoro-4-(trifluoromethyl)benzamide
  • N-[4-[4-amino-1-[1-(1-ethanoylpiperidin-4-yl)piperidin-4-yl]pyrazolo[5,4-d]pyrimidin-3-yl]-2-methoxy-phenyl]-2-fluoro-4-(trifluoromethyl)benzamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens LCK proto-oncogene, Src family tyrosine kinase Starlite/ChEMBL 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Ankyrin 0.0186 0.648 0.648
Schistosoma mansoni nck2/grb4 0.0009 0.0114 0.0114
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.001 0.0159 0.0159
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0006 0 0.5
Echinococcus multilocularis tyrosine protein kinase Abl 0.001 0.0159 0.0159
Loa Loa (eye worm) hypothetical protein 0.0186 0.648 1
Loa Loa (eye worm) SRC-1 0.001 0.0159 0.0246
Schistosoma mansoni tyrosine kinase 0.001 0.0159 0.0159
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0009 0.0114 0.0114
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0159 0.0159
Schistosoma mansoni growth factor receptor-bound protein 0.0009 0.0114 0.0114
Brugia malayi Tyrosine-protein kinase abl-1 0.001 0.0159 0.0246
Schistosoma mansoni tumor necrosis factor receptor related 0.0284 1 1
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.001 0.0159 0.0159
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0009 0.0114 0.0175
Schistosoma mansoni tyrosine kinase 0.001 0.0159 0.0159
Brugia malayi Protein kinase domain containing protein 0.0186 0.648 1
Echinococcus multilocularis tyrosine protein kinase Src42A 0.001 0.0159 0.0159
Schistosoma mansoni tyrosine kinase 0.001 0.0159 0.0159
Brugia malayi Immunoglobulin I-set domain containing protein 0.0186 0.648 1
Schistosoma mansoni growth factor receptor-bound protein 0.0009 0.0114 0.0114
Schistosoma mansoni hypothetical protein 0.0186 0.648 0.648
Loa Loa (eye worm) hypothetical protein 0.0009 0.0114 0.0175
Echinococcus granulosus death domain containing protein 0.0186 0.648 0.648
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.001 0.0159 0.0159
Echinococcus granulosus tyrosine protein kinase Src64B 0.001 0.0159 0.0159
Brugia malayi Uncoordinated protein 44 0.0186 0.648 1
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0186 0.648 0.648
Echinococcus granulosus NCK adaptor protein 0.0009 0.0114 0.0114
Echinococcus granulosus growth factor receptor bound protein 2 0.0009 0.0114 0.0114
Echinococcus multilocularis growth factor receptor bound protein 2 0.0009 0.0114 0.0114
Schistosoma mansoni adapter molecule crk 0.0009 0.0114 0.0114
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0159 0.0159
Schistosoma mansoni netrin receptor unc5 0.0186 0.648 0.648
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.001 0.0159 0.0159
Brugia malayi Variant SH3 domain containing protein 0.0009 0.0114 0.0175
Echinococcus granulosus tyrosine protein kinase Btk29A 0.001 0.0159 0.0159
Onchocerca volvulus Netrin receptor homolog 0.0186 0.648 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0159 0.0159
Echinococcus granulosus tyrosine protein kinase Fyn 0.001 0.0159 0.0159
Schistosoma mansoni ankyrin 23/unc44 0.0186 0.648 0.648
Echinococcus granulosus tyrosine protein kinase Lyn 0.001 0.0159 0.0159
Echinococcus multilocularis c src tyrosine kinase 0.001 0.0159 0.0159
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0186 0.648 1
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0186 0.648 0.648
Brugia malayi Death domain containing protein 0.0186 0.648 1
Schistosoma mansoni tyrosine kinase 0.001 0.0159 0.0159
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.001 0.0159 0.0159
Brugia malayi Variant SH3 domain containing protein 0.0009 0.0114 0.0175
Echinococcus multilocularis tyrosine protein kinase Src64B 0.001 0.0159 0.0159
Echinococcus multilocularis tumor necrosis factor receptor superfamily 0.0284 1 1
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.001 0.0159 0.0159
Brugia malayi SRC-1 0.001 0.0159 0.0246
Echinococcus granulosus tyrosine protein kinase Src42A 0.001 0.0159 0.0159
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.001 0.0159 0.0159
Echinococcus multilocularis Ankyrin 0.0186 0.648 0.648
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0159 0.0159
Echinococcus multilocularis tyrosine protein kinase Fyn 0.001 0.0159 0.0159
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0009 0.0114 0.0175
Echinococcus granulosus c src tyrosine kinase 0.001 0.0159 0.0159
Loa Loa (eye worm) hypothetical protein 0.0186 0.648 1
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0186 0.648 0.648
Echinococcus multilocularis netrin receptor unc 5 0.0186 0.648 0.648
Echinococcus multilocularis tyrosine protein kinase Fgr 0.001 0.0159 0.0159
Echinococcus granulosus netrin receptor unc 5 0.0186 0.648 0.648
Brugia malayi Sex muscle abnormal protein 5 0.0009 0.0114 0.0175
Echinococcus granulosus tumor necrosis factor receptor superfamily 0.0284 1 1
Echinococcus multilocularis TNFR CD27 30 40 95 cysteine rich region 0.0284 1 1
Echinococcus multilocularis NCK adaptor protein 0.0009 0.0114 0.0114

Activities

Activity type Activity value Assay description Source Reference
ED50 (functional) = 9.2 mg kg-1 Inhibition of TCR stimulated IL2 production in mice administered orally ChEMBL. 16216497
ED50 (functional) = 9.2 mg kg-1 Inhibition of TCR stimulated IL2 production in mice administered orally ChEMBL. 16216497
IC50 (functional) = 0.03 uM Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood ChEMBL. 16216497
IC50 (functional) = 0.03 uM Inhibitory activity against anti-CD3 mAb-induced IL2 production in human whole blood ChEMBL. 16216497
IC50 (binding) = 0.093 uM Inhibitory activity against lck ChEMBL. 16216497
IC50 (binding) = 0.093 uM Inhibitory activity against lck ChEMBL. 16216497
IC50 (binding) > 50 uM Inhibitory activity against fyn ChEMBL. 16216497
IC50 (binding) > 50 uM Inhibitory activity against fyn ChEMBL. 16216497

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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