Detailed information for compound 453094

Basic information

Technical information
  • TDR Targets ID: 453094
  • Name: 6-[4-(morpholin-4-ylmethyl)phenyl]-5-phenyl-N -(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin- 4-amine
  • MW: 498.619 | Formula: C29H34N6O2
  • H donors: 2 H acceptors: 2 LogP: 3.39 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N1CCN(CC1)CCNc1ncnc2c1c(c1ccccc1)c(o2)c1ccc(cc1)CN1CCOCC1
  • InChi: 1S/C29H34N6O2/c1-2-4-23(5-3-1)25-26-28(31-12-15-34-13-10-30-11-14-34)32-21-33-29(26)37-27(25)24-8-6-22(7-9-24)20-35-16-18-36-19-17-35/h1-9,21,30H,10-20H2,(H,31,32,33)
  • InChiKey: YKMSWECJITXGJA-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-[4-(morpholinomethyl)phenyl]-5-phenyl-N-(2-piperazin-1-ylethyl)furo[2,3-d]pyrimidin-4-amine
  • 6-[4-(morpholinomethyl)phenyl]-5-phenyl-N-[2-(1-piperazinyl)ethyl]-4-furo[2,3-d]pyrimidinamine
  • [6-[4-(morpholinomethyl)phenyl]-5-phenyl-furo[2,3-d]pyrimidin-4-yl]-(2-piperazinoethyl)amine
  • 6-[4-(morpholin-4-ylmethyl)phenyl]-5-phenyl-N-(2-piperazin-1-ylethyl)furo[4,5-e]pyrimidin-4-amine
  • 6-[4-(morpholinomethyl)phenyl]-5-phenyl-N-(2-piperazin-1-ylethyl)furo[4,5-e]pyrimidin-4-amine
  • 6-[4-(morpholinomethyl)phenyl]-5-phenyl-N-[2-(1-piperazinyl)ethyl]-4-furo[4,5-e]pyrimidinamine
  • [6-[4-(morpholinomethyl)phenyl]-5-phenyl-furo[4,5-e]pyrimidin-4-yl]-(2-piperazin-1-ylethyl)amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tyrosine kinase, non-receptor, 2 Starlite/ChEMBL References
Homo sapiens LCK proto-oncogene, Src family tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus activated cdc42 kinase 1 Get druggable targets OG5_131365 All targets in OG5_131365
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_131365 All targets in OG5_131365
Schistosoma japonicum IPR011009,Protein kinase-like;IPR010993,Sterile alpha motif homology;IPR000719,Protein kinase;IPR015779,ACK tyrosine protein ki Get druggable targets OG5_131365 All targets in OG5_131365
Echinococcus granulosus tyrosine protein kinase Btk29A Get druggable targets OG5_131365 All targets in OG5_131365
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131365 All targets in OG5_131365
Echinococcus multilocularis activated cdc42 kinase 1 Get druggable targets OG5_131365 All targets in OG5_131365
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131365 All targets in OG5_131365
Echinococcus granulosus activated cdc42 kinase 1 Get druggable targets OG5_131365 All targets in OG5_131365
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131365 All targets in OG5_131365
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131365 All targets in OG5_131365
Echinococcus multilocularis transfer RNA-Thr Get druggable targets OG5_131365 All targets in OG5_131365
Echinococcus multilocularis protein KINase family member (kin 25) Get druggable targets OG5_131365 All targets in OG5_131365
Schistosoma japonicum Activated CDC42 kinase 2, putative Get druggable targets OG5_131365 All targets in OG5_131365
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131365 All targets in OG5_131365
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131365 All targets in OG5_131365

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
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.0198 0.0203
Brugia malayi SH2 domain containing protein 0.0007 0.0021 0.0021
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.0198 0.0203
Schistosoma mansoni nuclear hormone receptor 0.0011 0.0198 0.0645
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0011 0.0198 0.024
Loa Loa (eye worm) TK/FER protein kinase 0.0007 0.0021 0.0021
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0079 0.3072 0.3722
Echinococcus granulosus tyrosine protein kinase Src42A 0.0011 0.0208 0.0252
Echinococcus multilocularis protein KINase family member (kin 25) 0.0079 0.3072 0.3722
Brugia malayi Protein kinase domain containing protein 0.0007 0.0021 0.0021
Echinococcus granulosus tyrosine protein kinase shark 0.0007 0.0021 0.0025
Schistosoma mansoni tyrosine kinase 0.0011 0.0208 0.0677
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0198 0.024
Echinococcus granulosus activated cdc42 kinase 1 0.0202 0.8253 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0011 0.0198 0.024
Echinococcus multilocularis FTZ F1 alpha 0.0011 0.0198 0.024
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0011 0.0198 0.0203
Echinococcus granulosus tyrosine protein kinase Fyn 0.0011 0.0208 0.0252
Brugia malayi steroid hormone receptor 0.0011 0.0198 0.0203
Loa Loa (eye worm) hypothetical protein 0.0007 0.0021 0.0021
Brugia malayi Protein kinase domain containing protein 0.0007 0.0021 0.0021
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0007 0.0021 0.0025
Echinococcus granulosus tyrosine protein kinase Fyn 0.0011 0.0208 0.0252
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0198 0.024
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0011 0.0198 0.024
Loa Loa (eye worm) hypothetical protein 0.0079 0.3072 0.315
Brugia malayi Variant SH3 domain containing protein 0.0009 0.0111 0.0114
Loa Loa (eye worm) TK/ABL protein kinase 0.0007 0.0021 0.0021
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0011 0.0198 0.024
Loa Loa (eye worm) hypothetical protein 0.0011 0.0198 0.0203
Echinococcus multilocularis activated cdc42 kinase 1 0.0202 0.8253 1
Schistosoma mansoni growth factor receptor-bound protein 0.0011 0.0192 0.0625
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0011 0.0198 0.0203
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0011 0.0198 0.024
Schistosoma mansoni tyrosine kinase 0.0009 0.0102 0.0331
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0198 0.0203
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0198 0.0203
Echinococcus multilocularis c src tyrosine kinase 0.0011 0.0208 0.0252
Loa Loa (eye worm) hypothetical protein 0.0011 0.0198 0.0203
Onchocerca volvulus 0.0007 0.0021 0.0021
Brugia malayi Sex muscle abnormal protein 5 0.0009 0.0111 0.0114
Schistosoma mansoni growth factor receptor-bound protein 0.0009 0.0111 0.0361
Schistosoma mansoni adapter molecule crk 0.0009 0.0111 0.0361
Echinococcus granulosus tyrosine protein kinase Btk29A 0.0011 0.0208 0.0252
Loa Loa (eye worm) TK/FER protein kinase 0.0007 0.0021 0.0021
Loa Loa (eye worm) TK protein kinase 0.0007 0.0021 0.0021
Schistosoma mansoni tyrosine kinase 0.0007 0.0021 0.0068
Loa Loa (eye worm) TK/FER protein kinase 0.0007 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0077 0.2975 0.305
Onchocerca volvulus 0.0011 0.0198 0.0198
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.0198 0.0645
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0011 0.0198 0.0203
Brugia malayi hypothetical protein 0.0007 0.0021 0.0021
Loa Loa (eye worm) TK/FER protein kinase 0.0007 0.0021 0.0021
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0011 0.0208 0.0252
Echinococcus granulosus tyrosine protein kinase Fps85D 0.0007 0.0021 0.0025
Schistosoma mansoni proto-oncogene tyrosine-protein kinase abl1 0.0009 0.0111 0.0361
Loa Loa (eye worm) hypothetical protein 0.0232 0.9533 0.9774
Entamoeba histolytica SH2-protein kinase domain containing protein 0.0007 0.0021 0.5
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0011 0.0208 0.0252
Brugia malayi Steroid receptor seven-up type 2 0.0011 0.0198 0.0203
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0011 0.0208 0.0252
Leishmania major hypothetical protein, conserved 0.0006 0 0.5
Schistosoma mansoni proto-oncogene tyrosine-protein kinase src 0.0011 0.0208 0.0677
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0011 0.0208 0.0252
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.0198 0.0645
Loa Loa (eye worm) TK/FER protein kinase 0.0007 0.0021 0.0021
Echinococcus granulosus tyrosine protein kinase Fyn 0.0011 0.0208 0.0252
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.0198 0.0645
Onchocerca volvulus 0.0007 0.0021 0.0021
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0011 0.0198 0.0203
Echinococcus multilocularis tyrosine protein kinase Srms 0.0007 0.0021 0.0025
Echinococcus granulosus tyrosine kinase 0.0007 0.0021 0.0025
Echinococcus granulosus tyrosine protein kinase ABL1 0.0007 0.0021 0.0025
Echinococcus granulosus tyrosine protein kinase Srms 0.0007 0.0021 0.0025
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.0198 0.0203
Echinococcus multilocularis ecdysone induced protein 78C 0.0011 0.0198 0.024
Loa Loa (eye worm) hypothetical protein 0.0011 0.0198 0.0203
Brugia malayi ecdysteroid receptor 0.0011 0.0198 0.0203
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.0198 0.0645
Trypanosoma cruzi hypothetical protein, conserved 0.0006 0 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.0198 0.0203
Echinococcus granulosus tyrosine protein kinase Lyn 0.0011 0.0208 0.0252
Loa Loa (eye worm) TK/FER protein kinase 0.0007 0.0021 0.0021
Schistosoma mansoni nck2/grb4 0.0009 0.0111 0.0361
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.0198 0.0203
Echinococcus multilocularis tyrosine protein kinase Btk29A 0.0011 0.0208 0.0252
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0011 0.0198 0.024
Schistosoma mansoni tyrosine kinase 0.0011 0.0208 0.0677
Loa Loa (eye worm) sex muscle abnormal protein 5 0.0009 0.0111 0.0114
Echinococcus multilocularis tyrosine protein kinase Fps85D 0.0007 0.0021 0.0025
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.0198 0.0645
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0198 0.0645
Brugia malayi nuclear hormone receptor 0.0237 0.9754 1
Echinococcus multilocularis growth factor receptor bound protein 2 0.0009 0.0111 0.0135
Echinococcus granulosus growth factor receptor bound protein 2 0.0011 0.0192 0.0233
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.0198 0.0203
Echinococcus multilocularis tyrosine protein kinase Abl 0.0011 0.0208 0.0252
Loa Loa (eye worm) hypothetical protein 0.0202 0.8253 0.8461
Echinococcus granulosus tyrosine protein kinase Src64B 0.0011 0.0208 0.0252
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0237 0.9754 1
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0011 0.0208 0.0252
Echinococcus multilocularis tyrosine protein kinase shark 0.0007 0.0021 0.0025
Echinococcus multilocularis thyroid hormone receptor alpha 0.0011 0.0198 0.024
Brugia malayi SRC-1 0.0011 0.0208 0.0213
Brugia malayi Protein kinase domain containing protein 0.0007 0.0021 0.0021
Onchocerca volvulus 0.0007 0.0021 0.0021
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0011 0.0208 0.0252
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0011 0.0208 0.0252
Echinococcus multilocularis tyrosine protein kinase Blk 0.0007 0.0021 0.0025
Brugia malayi nuclear hormone receptor 0.0011 0.0198 0.0203
Trypanosoma cruzi hypothetical protein, conserved 0.0006 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 0.2975 0.305
Loa Loa (eye worm) TK/FER protein kinase 0.0007 0.0021 0.0021
Echinococcus granulosus c src tyrosine kinase 0.0011 0.0208 0.0252
Loa Loa (eye worm) TK/FER protein kinase 0.0007 0.0021 0.0021
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0011 0.0198 0.0203
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0198 0.0203
Loa Loa (eye worm) TK/FER protein kinase 0.0007 0.0021 0.0021
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.0198 0.0203
Echinococcus granulosus ecdysone induced protein 78C 0.0011 0.0198 0.024
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0011 0.0208 0.0252
Onchocerca volvulus 0.0007 0.0021 0.0021
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0011 0.0198 0.024
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0011 0.0198 0.0203
Echinococcus granulosus NCK adaptor protein 0.0009 0.0111 0.0135
Schistosoma mansoni tyrosine kinase 0.0011 0.0208 0.0677
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0011 0.0198 0.024
Echinococcus granulosus FTZ F1 alpha 0.0011 0.0198 0.024
Echinococcus granulosus tyrosine protein kinase Blk 0.0007 0.0021 0.0025
Schistosoma mansoni tyrosine kinase 0.0079 0.3072 1
Brugia malayi Protein kinase domain containing protein 0.0007 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0011 0.0198 0.0203
Loa Loa (eye worm) hypothetical protein 0.0011 0.0198 0.0203
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0011 0.0198 0.024
Echinococcus granulosus tyrosine protein kinase Src42A 0.0006 0.0005 0.0006
Brugia malayi Protein kinase domain containing protein 0.0202 0.8253 0.8461
Onchocerca volvulus Bile acid receptor homolog 0.0011 0.0198 0.0198
Schistosoma mansoni tyrosine kinase 0.0011 0.0208 0.0677
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.0198 0.0645
Brugia malayi nuclear receptor NHR-88 0.0011 0.0198 0.0203
Loa Loa (eye worm) hypothetical protein 0.0011 0.0198 0.0203
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0011 0.0208 0.0252
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.0198 0.0645
Loa Loa (eye worm) hypothetical protein 0.0011 0.0198 0.0203
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.0198 0.0203
Echinococcus multilocularis NCK adaptor protein 0.0011 0.0192 0.0233
Echinococcus multilocularis transfer RNA-Thr 0.0202 0.8253 1
Loa Loa (eye worm) hypothetical protein 0.0199 0.8156 0.8362
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.0198 0.0645
Echinococcus granulosus activated cdc42 kinase 1 0.0202 0.8253 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0011 0.0198 0.0203
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0011 0.0208 0.0252
Echinococcus multilocularis tyrosine kinase 0.0007 0.0021 0.0025
Brugia malayi Variant SH3 domain containing protein 0.0009 0.0111 0.0114
Brugia malayi Protein kinase domain containing protein 0.0007 0.0021 0.0021
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0011 0.0198 0.024
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0006 0.0005 0.0006
Onchocerca volvulus 0.0007 0.0021 0.0021
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0007 0.0021 0.0025
Loa Loa (eye worm) hypothetical protein 0.0009 0.0111 0.0114
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0011 0.0198 0.024
Echinococcus granulosus tyrosine kinase 0.0007 0.0021 0.0025
Onchocerca volvulus 0.0007 0.0021 0.0021
Schistosoma mansoni coup transcription factor 0.0011 0.0198 0.0645
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.0198 0.0645
Brugia malayi photoreceptor-specific nuclear receptor 0.0011 0.0198 0.0203
Schistosoma mansoni serine/threonine protein kinase 0.0007 0.0016 0.0052
Loa Loa (eye worm) SRC-1 0.0011 0.0208 0.0213
Loa Loa (eye worm) TK/FER protein kinase 0.0007 0.0021 0.0021
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0011 0.0198 0.0203
Loa Loa (eye worm) hypothetical protein 0.0011 0.0198 0.0203
Brugia malayi protein-tyrosine kinase 0.0007 0.0021 0.0021
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0009 0.0111 0.0114
Schistosoma mansoni thyroid hormone receptor 0.0011 0.0198 0.0645
Brugia malayi Nuclear hormone receptor-like 1 0.0011 0.0198 0.0203
Brugia malayi Tyrosine-protein kinase abl-1 0.0011 0.0208 0.0213
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0007 0.0021 0.0025
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0011 0.0198 0.0203
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0011 0.0198 0.0203
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0011 0.0208 0.0252
Brugia malayi SH2 domain containing protein 0.0007 0.0021 0.0021
Onchocerca volvulus Protein ultraspiracle homolog 0.0011 0.0198 0.0198

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.027 uM Inhibition of Lck ChEMBL. 17280833
IC50 (binding) = 0.027 uM Inhibition of Lck ChEMBL. 17280833
IC50 (binding) = 0.091 uM Inhibition of Ack1 ChEMBL. 17280833
IC50 (binding) = 0.091 uM Inhibition of Ack1 ChEMBL. 17280833
IC50 (functional) = 0.138 uM Inhibition of T cell activation in human mixed lymphocyte reaction ChEMBL. 17280833
Ratio IC50 (binding) = 4 Selectivity for Lck over Ack1 ChEMBL. 17280833

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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