TDR Targets

Basic information

Technical information

TDR Targets ID: 453083
Name: 6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl ]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[2 ,3-d]pyrimidin-4-amine
MW: 528.642 | Formula: C31H36N4O4
H donors: 1 H acceptors: 2 LogP: 5.78 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: COc1cc(ccc1OCCN1CCCCC1)c1oc2c(c1c1ccccc1)c(NC[C@@H]1CCCO1)ncn2
InChi: 1S/C31H36N4O4/c1-36-26-19-23(12-13-25(26)38-18-16-35-14-6-3-7-15-35)29-27(22-9-4-2-5-10-22)28-30(33-21-34-31(28)39-29)32-20-24-11-8-17-37-24/h2,4-5,9-10,12-13,19,21,24H,3,6-8,11,14-18,20H2,1H3,(H,32,33,34)/t24-/m0/s1
InChiKey: IOSKHROQBBQEOB-DEOSSOPVSA-N

Network

Hover on a compound node to display the structore

Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

This is a work in progress. Come back soon to try this features!

Clustering layers

This is a work in progress. Come back soon to try this features!

Synonyms

6-[3-methoxy-4-[2-(1-piperidyl)ethoxy]phenyl]-5-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]furo[2,3-d]pyrimidin-4-amine
6-[3-methoxy-4-[2-(1-piperidyl)ethoxy]phenyl]-5-phenyl-N-[[(2S)-2-tetrahydrofuranyl]methyl]-4-furo[2,3-d]pyrimidinamine
6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-furo[2,3-d]pyrimidin-4-amine
[6-[3-methoxy-4-(2-piperidinoethoxy)phenyl]-5-phenyl-furo[2,3-d]pyrimidin-4-yl]-[[(2S)-tetrahydrofuran-2-yl]methyl]amine
6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenylfuro[4,5-e]pyrimidin-4-amine
6-[3-methoxy-4-[2-(1-piperidyl)ethoxy]phenyl]-5-phenyl-N-[[(2S)-tetrahydrofuran-2-yl]methyl]furo[4,5-e]pyrimidin-4-amine
6-[3-methoxy-4-[2-(1-piperidyl)ethoxy]phenyl]-5-phenyl-N-[[(2S)-2-tetrahydrofuranyl]methyl]-4-furo[4,5-e]pyrimidinamine
[6-[3-methoxy-4-(2-piperidinoethoxy)phenyl]-5-phenyl-furo[4,5-e]pyrimidin-4-yl]-(tetrahydrofurfuryl)amine
6-[3-methoxy-4-(2-piperidin-1-ylethoxy)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]-5-phenyl-furo[4,5-e]pyrimidin-4-amine

Targets

Known targets for this compound

Species	Target name	Source	Bibliographic reference
Homo sapiens	LCK proto-oncogene, Src family tyrosine kinase	Starlite/ChEMBL	References
Homo sapiens	tyrosine kinase, non-receptor, 2	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
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
Brugia malayi	Protein kinase domain containing 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
Loa Loa (eye worm)	hypothetical protein	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 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
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
Echinococcus multilocularis	protein KINase family member (kin 25)	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	activated cdc42 kinase 1	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

By sequence similarity to non orthologous known druggable targets

No druggable targets predicted by sequence similarity

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	hypothetical protein	0.0079	0.3719	0.3707
Echinococcus multilocularis	tyrosine protein kinase Fgr	0.0011	0.0246	0.0246
Schistosoma mansoni	adapter molecule crk	0.0009	0.0129	0.0311
Schistosoma mansoni	growth factor receptor-bound protein	0.0011	0.0227	0.0576
Echinococcus granulosus	proto oncogene tyrosine protein kinase LCK	0.0011	0.0246	0.0246
Echinococcus multilocularis	transfer RNA-Thr	0.0202	1	1
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0007	0.0019	0.0019
Echinococcus granulosus	activated cdc42 kinase 1	0.0202	1	1
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0129	0.011
Schistosoma mansoni	tyrosine kinase	0.0079	0.3719	1
Echinococcus granulosus	tyrosine protein kinase ABL1	0.0007	0.0019	0.0019
Schistosoma mansoni	tyrosine kinase	0.0011	0.0246	0.0628
Echinococcus granulosus	tyrosine kinase	0.0007	0.0019	0.0019
Onchocerca volvulus		0.0007	0.0019	0.5
Echinococcus granulosus	tyrosine protein kinase shark	0.0007	0.0019	0.0019
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0011	0.0246	0.0246
Schistosoma mansoni	tyrosine kinase	0.0011	0.0246	0.0628
Echinococcus granulosus	tyrosine protein kinase Src64B	0.0011	0.0246	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0202	1	1
Echinococcus multilocularis	activated cdc42 kinase 1	0.0202	1	1
Schistosoma mansoni	tyrosine kinase	0.0011	0.0246	0.0628
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase src	0.0011	0.0246	0.0628
Onchocerca volvulus		0.0007	0.0019	0.5
Echinococcus multilocularis	tyrosine protein kinase Btk29A	0.0011	0.0246	0.0246
Echinococcus multilocularis	protein KINase family member (kin 25)	0.0079	0.3719	0.3719
Schistosoma mansoni	tyrosine kinase	0.0011	0.0246	0.0628
Echinococcus multilocularis	tyrosine protein kinase Fps85D	0.0007	0.0019	0.0019
Echinococcus granulosus	c src tyrosine kinase	0.0011	0.0246	0.0246
Echinococcus multilocularis	proto oncogene tyrosine protein kinase LCK	0.0011	0.0246	0.0246
Echinococcus multilocularis	c src tyrosine kinase	0.0011	0.0246	0.0246
Echinococcus multilocularis	tyrosine protein kinase Srms	0.0007	0.0019	0.0019
Echinococcus granulosus	tyrosine kinase\|tyrosine protein kinase Fyn	0.0007	0.0019	0.0019
Loa Loa (eye worm)	variant SH3 domain-containing protein	0.0009	0.0129	0.011
Brugia malayi	Tyrosine-protein kinase abl-1	0.0011	0.0246	0.0228
Loa Loa (eye worm)	hypothetical protein	0.0009	0.0129	0.011
Brugia malayi	Sex muscle abnormal protein 5	0.0009	0.0129	0.011
Echinococcus multilocularis	tyrosine protein kinase ABL1	0.0007	0.0019	0.0019
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0079	0.3719	0.3719
Echinococcus granulosus	3'partial\|tyrosine protein kinase Fgr	0.0011	0.0246	0.0246
Schistosoma mansoni	growth factor receptor-bound protein	0.0009	0.0129	0.0311
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0011	0.0246	0.0246
Schistosoma mansoni	nck2/grb4	0.0009	0.0129	0.0311
Echinococcus granulosus	tyrosine protein kinase Btk29A	0.0011	0.0246	0.0246
Onchocerca volvulus		0.0007	0.0019	0.5
Echinococcus multilocularis	NCK adaptor protein	0.0011	0.0227	0.0227
Loa Loa (eye worm)	sex muscle abnormal protein 5	0.0009	0.0129	0.011
Onchocerca volvulus		0.0007	0.0019	0.5
Onchocerca volvulus		0.0007	0.0019	0.5
Loa Loa (eye worm)	hypothetical protein	0.0199	0.9882	0.9882
Echinococcus granulosus	activated cdc42 kinase 1	0.0202	1	1
Echinococcus granulosus	tyrosine protein kinase Src42A	0.0011	0.0246	0.0246
Echinococcus granulosus	NCK adaptor protein	0.0009	0.0129	0.0129
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0011	0.0246	0.0246
Echinococcus multilocularis	tyrosine protein kinase lyn tyrosine protein kinase blk	0.0011	0.0246	0.0246
Echinococcus multilocularis	tyrosine kinase	0.0007	0.0019	0.0019
Echinococcus multilocularis	tyrosine protein kinase Src42A	0.0011	0.0246	0.0246
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0011	0.0246	0.0246
Echinococcus granulosus	tyrosine protein kinase Srms	0.0007	0.0019	0.0019
Schistosoma mansoni	tyrosine kinase	0.0009	0.0118	0.0281
Echinococcus multilocularis	tyrosine protein kinase Src64B	0.0011	0.0246	0.0246
Echinococcus multilocularis	tyrosine protein kinase shark	0.0007	0.0019	0.0019
Echinococcus granulosus	tyrosine protein kinase Lyn	0.0011	0.0246	0.0246
Echinococcus multilocularis	growth factor receptor bound protein 2	0.0009	0.0129	0.0129
Loa Loa (eye worm)	SRC-1	0.0011	0.0246	0.0228
Loa Loa (eye worm)	hypothetical protein	0.0077	0.3601	0.3589
Brugia malayi	Variant SH3 domain containing protein	0.0009	0.0129	0.011
Entamoeba histolytica	SH2-protein kinase domain containing protein	0.0007	0.0019	0.5
Echinococcus multilocularis	tyrosine protein kinase Fyn	0.0011	0.0246	0.0246
Echinococcus granulosus	tyrosine protein kinase Blk	0.0007	0.0019	0.0019
Schistosoma mansoni	proto-oncogene tyrosine-protein kinase abl1	0.0009	0.0129	0.0311
Echinococcus granulosus	tyrosine kinase	0.0007	0.0019	0.0019
Echinococcus granulosus	tyrosine protein kinase Fyn	0.0011	0.0246	0.0246
Loa Loa (eye worm)	hypothetical protein	0.0077	0.3601	0.3589
Onchocerca volvulus		0.0007	0.0019	0.5
Echinococcus multilocularis	tyrosine protein kinase Blk	0.0007	0.0019	0.0019
Echinococcus multilocularis	tyrosine protein kinase Abl	0.0011	0.0246	0.0246
Schistosoma mansoni	tyrosine kinase	0.0007	0.0019	0.0016
Echinococcus granulosus	tyrosine protein kinase Fps85D	0.0007	0.0019	0.0019
Brugia malayi	SRC-1	0.0011	0.0246	0.0228
Echinococcus multilocularis	tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase	0.0011	0.0246	0.0246
Echinococcus granulosus	growth factor receptor bound protein 2	0.0011	0.0227	0.0227

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.008 uM	Inhibition of Lck	ChEMBL.	17280833
IC50 (binding)	= 0.008 uM	Inhibition of Lck	ChEMBL.	17280833
IC50 (binding)	= 0.038 uM	Inhibition of Ack1	ChEMBL.	17280833
IC50 (binding)	= 0.038 uM	Inhibition of Ack1	ChEMBL.	17280833
IC50 (functional)	= 0.193 uM	Inhibition of anti-CD3/CD28-induced IL2 secretion in human T cells	ChEMBL.	17280833
IC50 (functional)	= 0.825 uM	Inhibition of T cell activation in human mixed lymphocyte reaction	ChEMBL.	17280833
Ratio IC50 (binding)	= 5	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

ChEMBL: CHEMBL399212
PubChem: 11519350

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 453083