Detailed information for compound 289095

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 366.417 | Formula: C19H22N6O2
  • H donors: 2 H acceptors: 3 LogP: 0.95 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1)c1cn(c2c1c(N)ncn2)C1CCN(C1)CC(=O)N
  • InChi: 1S/C19H22N6O2/c1-27-14-4-2-3-12(7-14)15-9-25(19-17(15)18(21)22-11-23-19)13-5-6-24(8-13)10-16(20)26/h2-4,7,9,11,13H,5-6,8,10H2,1H3,(H2,20,26)(H2,21,22,23)
  • InChiKey: SRVDBASMNUCPHD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens epidermal growth factor receptor Starlite/ChEMBL References
Gallus gallus Tyrosine-protein kinase SRC Starlite/ChEMBL References
Homo sapiens SRC proto-oncogene, non-receptor tyrosine kinase Starlite/ChEMBL References
Homo sapiens ABL proto-oncogene 2, non-receptor tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Entamoeba histolytica protein kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase ABL1, putative Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma japonicum expressed protein Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma japonicum Tyrosine-protein kinase transforming protein Abl, putative Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Srms Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis tyrosine protein kinase ABL1 Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma japonicum expressed protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi Furin-like cysteine rich region family protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase Yrk, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK/EGFR protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum expressed protein Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FGR, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Tyrosine-protein kinase transforming protein Abl, putative Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K08892 fyn-related kinase, putative Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi protein-tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K05703 proto-oncogene tyrosine-protein kinase Fyn, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Blk Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Brugia malayi Tyrosine-protein kinase abl-1 Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-2 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
Loa Loa (eye worm) TK/ABL protein kinase Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus granulosus melanoma receptor tyrosine protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus granulosus tyrosine protein kinase Lyn Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase Abl Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus granulosus tyrosine protein kinase ABL1 Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis tyrosine protein kinase Fgr Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Tyrosine-protein kinase transforming protein erbB, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis tyrosine protein kinase Src42A Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, putative Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus tyrosine protein kinase Src64B Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FYN, putative Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn Get druggable targets OG5_127750 All targets in OG5_127750
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Tyrosine-protein kinase SRC   533 aa 435 aa 27.4 %
Echinococcus multilocularis tyrosine protein kinase ABL1 Tyrosine-protein kinase SRC   533 aa 473 aa 39.1 %
Echinococcus multilocularis tyrosine protein kinase Abl Tyrosine-protein kinase SRC   533 aa 506 aa 36.6 %
Echinococcus granulosus tyrosine protein kinase Btk29A Tyrosine-protein kinase SRC   533 aa 500 aa 35.0 %
Brugia malayi Tyrosine-protein kinase abl-1 Tyrosine-protein kinase SRC   533 aa 455 aa 44.4 %
Echinococcus multilocularis tyrosine protein kinase Btk29A Tyrosine-protein kinase SRC   533 aa 500 aa 35.0 %
Schistosoma mansoni tyrosine kinase Tyrosine-protein kinase SRC   533 aa 501 aa 35.3 %
Echinococcus granulosus tyrosine protein kinase ABL1 Tyrosine-protein kinase SRC   533 aa 473 aa 39.5 %
Echinococcus granulosus c src tyrosine kinase Tyrosine-protein kinase SRC   533 aa 513 aa 33.7 %
Schistosoma mansoni serine/threonine protein kinase Tyrosine-protein kinase SRC   533 aa 473 aa 24.5 %
Onchocerca volvulus Cyclin-H homolog Tyrosine-protein kinase SRC   533 aa 453 aa 44.8 %
Echinococcus multilocularis c src tyrosine kinase Tyrosine-protein kinase SRC   533 aa 513 aa 33.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1249 0.0402 0.5
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.01 0.0015 0.0372
Echinococcus granulosus tyrosine protein kinase Blk 0.0088 0.0011 0.0224
Loa Loa (eye worm) hypothetical protein 0.1249 0.0402 1
Echinococcus granulosus tyrosine protein kinase Fyn 0.01 0.0015 0.0329
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0266 0.0071 0.1766
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0088 0.0011 0.0268
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1249 0.0402 0.5
Echinococcus multilocularis insulin receptor 0.0061 0.0002 0.0045
Brugia malayi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.1249 0.0402 1
Loa Loa (eye worm) SRC-1 0.01 0.0015 0.0329
Echinococcus multilocularis epidermal growth factor receptor 0.0184 0.0043 0.1072
Echinococcus granulosus epidermal growth factor receptor 0.01 0.0015 0.033
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0088 0.0011 0.0224
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.01 0.0015 0.0372
Echinococcus multilocularis tyrosine protein kinase Fyn 0.01 0.0015 0.0372
Mycobacterium tuberculosis Probable phospho-N-acetylmuramoyl-pentappeptidetransferase MurX 2.975 1 0.5
Brugia malayi SRC-1 0.01 0.0015 0.0329
Onchocerca volvulus 0.1249 0.0402 0.5
Echinococcus multilocularis tyrosine protein kinase Src64B 0.01 0.0015 0.0372
Echinococcus granulosus tyrosine protein kinase Lyn 0.01 0.0015 0.0329
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.01 0.0015 0.0329
Schistosoma mansoni tyrosine kinase 0.0096 0.0013 0.0291
Giardia lamblia UDP-N-acetylglucosamine-dolichyl-phosphateN-acetylglucosaminephosphotransferase 0.1249 0.0402 0.5
Echinococcus multilocularis tyrosine protein kinase Blk 0.0088 0.0011 0.0268
Schistosoma mansoni tyrosine kinase 0.0254 0.0067 0.1621
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.1249 0.0402 1
Brugia malayi protein-tyrosine kinase 0.0088 0.0011 0.0224
Loa Loa (eye worm) TK protein kinase 0.0075 0.0006 0.0117
Brugia malayi Tyrosine-protein kinase abl-1 0.0154 0.0033 0.0781
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.01 0.0015 0.0329
Brugia malayi Tyrosine-protein kinase abl-1 0.0125 0.0023 0.0538
Trichomonas vaginalis glucosaminephosphotransferase, putative 0.1249 0.0402 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.0184 0.0043 0.1032
Echinococcus granulosus tyrosine protein kinase HCK 0.0075 0.0006 0.0117
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.01 0.0015 0.033
Echinococcus multilocularis epidermal growth factor receptor 0.01 0.0015 0.0374
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0083 0.0009 0.023
Echinococcus multilocularis tyrosine protein kinase Fyn 0.01 0.0015 0.0372
Schistosoma mansoni tyrosine kinase 0.0096 0.0013 0.0291
Echinococcus multilocularis tyrosine protein kinase Src42A 0.01 0.0015 0.0372
Chlamydia trachomatis phospho-N-acetylmuramoyl-pentapeptide-transferase 1.1308 0.3789 0.5
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.01 0.0015 0.0372
Echinococcus multilocularis tyrosine protein kinase Fyn 0.01 0.0015 0.0372
Echinococcus multilocularis tyrosine protein kinase HCK 0.0075 0.0006 0.0162
Loa Loa (eye worm) TK/ABL protein kinase 0.0266 0.0071 0.1728
Echinococcus multilocularis tyrosine protein kinase Fgr 0.01 0.0015 0.0372
Wolbachia endosymbiont of Brugia malayi phospho-N-acetylmuramoyl-pentapeptide-transferase 2.975 1 0.5
Brugia malayi Furin-like cysteine rich region family protein 0.0184 0.0043 0.1032
Echinococcus granulosus tyrosine protein kinase Fyn 0.01 0.0015 0.0329
Echinococcus multilocularis tyrosine protein kinase Srms 0.0088 0.0011 0.0268
Echinococcus granulosus tyrosine kinase 0.0088 0.0011 0.0224
Schistosoma mansoni tyrosine kinase 0.0096 0.0013 0.0291
Treponema pallidum phospho-N-acetylmuramoyl-pentapeptide-transferase (mraY) 1.1308 0.3789 0.5
Mycobacterium ulcerans phospho-N-acetylmuramoyl-pentapeptide-transferase 2.975 1 1
Echinococcus granulosus tyrosine protein kinase Src64B 0.01 0.0015 0.0329
Entamoeba histolytica UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1249 0.0402 1
Schistosoma mansoni tyrosine kinase 0.0184 0.0043 0.1032
Trypanosoma cruzi UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1249 0.0402 0.5
Schistosoma mansoni UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase 0.1249 0.0402 1
Plasmodium vivax N-acetylglucosamine-1-phosphate transferase, putative 0.1249 0.0402 0.5
Schistosoma mansoni tyrosine kinase 0.01 0.0015 0.033
Echinococcus granulosus tyrosine protein kinase Src42A 0.01 0.0015 0.0329
Echinococcus multilocularis UDP N acetylglucosamine dolichyl phosphate 0.1249 0.0402 1
Echinococcus granulosus tyrosine protein kinase ABL1 0.0266 0.0071 0.1728
Plasmodium falciparum UDP-N-acetylglucosamine--dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1249 0.0402 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.01 0.0015 0.0329
Schistosoma mansoni tyrosine kinase 0.01 0.0015 0.0329
Loa Loa (eye worm) TK protein kinase 0.0088 0.0011 0.0224
Schistosoma mansoni tyrosine kinase 0.01 0.0015 0.033
Echinococcus multilocularis tyrosine protein kinase Abl 0.0125 0.0023 0.058
Schistosoma mansoni tyrosine kinase 0.01 0.0015 0.0329
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0061 0.0002 0.0045
Loa Loa (eye worm) hypothetical protein 0.01 0.0015 0.0326
Leishmania major UDP-N-acetylglucosamine-dolichyl-phosphate N-acetylglucosaminephosphotransferase, putative 0.1249 0.0402 0.5
Echinococcus granulosus tyrosine protein kinase Src42A 0.0083 0.0009 0.0185
Toxoplasma gondii glycosyl transferase, group 4 family protein 0.1249 0.0402 0.5
Echinococcus granulosus epidermal growth factor receptor 0.0184 0.0043 0.1032
Echinococcus granulosus UDP N acetylglucosamine dolichyl phosphate 0.1249 0.0402 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.038 uM Inhibition of p60 c-Src tyrosine kinase ChEMBL. 11277536
IC50 (binding) = 0.038 uM Inhibition of p60 c-Src tyrosine kinase ChEMBL. 11277536
IC50 (binding) = 0.44 uM Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity ChEMBL. 11277536
IC50 (binding) = 0.44 uM Concentration required for inhibition of epidermal growth factor receptor (EGF-R) by tyrosine kinase enzyme activity ChEMBL. 11277536
IC50 (binding) = 0.7 uM Concentration required for inhibition of v-Abl receptor by tyrosine kinase enzyme assay ChEMBL. 11277536
IC50 (binding) = 0.7 uM Concentration required for inhibition of v-Abl receptor by tyrosine kinase enzyme assay ChEMBL. 11277536
IC50 (functional) > 5 uM Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay ChEMBL. 11277536
IC50 (functional) > 5 uM Concentration required for inhibition of c-Src mediated phosphorylation of Fak in IC8.1 fibroblast cell assay ChEMBL. 11277536

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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