Detailed information for compound 288765

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 280.324 | Formula: C16H16N4O
  • H donors: 2 H acceptors: 3 LogP: 1.73 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC1CC(C1)n1cc(c2c1ncnc2N)c1ccccc1
  • InChi: 1S/C16H16N4O/c17-15-14-13(10-4-2-1-3-5-10)8-20(11-6-12(21)7-11)16(14)19-9-18-15/h1-5,8-9,11-12,21H,6-7H2,(H2,17,18,19)
  • InChiKey: PTOVCSIEMQUGPX-UHFFFAOYSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis Get druggable targets OG5_128597 All targets in OG5_128597
Entamoeba histolytica protein kinase, putative 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 tyrosine protein kinase HCK Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase ABL1 Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma japonicum ko:K08892 fyn-related kinase, 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 japonicum Proto-oncogene tyrosine-protein kinase Yrk, putative Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum IPR006212,Furin-like repeat;IPR009030,Growth factor, receptor,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_127750 All targets in OG5_127750
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_128597 All targets in OG5_128597
Brugia malayi SRC-1 Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus granulosus tyrosine protein kinase Src42A 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
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 granulosus tyrosine protein kinase Fyn 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 granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) SRC-1 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
Schistosoma mansoni tyrosine kinase 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
Schistosoma japonicum Tyrosine-protein kinase transforming protein Abl, putative Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma japonicum Tyrosine-protein kinase transforming protein erbB, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum expressed protein Get druggable targets OG5_131234 All targets in OG5_131234
Loa Loa (eye worm) TK protein kinase Get druggable targets OG5_127750 All targets in OG5_127750
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 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
Schistosoma japonicum expressed protein 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 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_131234 All targets in OG5_131234
Echinococcus multilocularis tyrosine protein kinase Fyn 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 multilocularis tyrosine protein kinase Abl Get druggable targets OG5_131234 All targets in OG5_131234
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase ABL1, putative Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus granulosus tyrosine protein kinase Src64B 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 granulosus tyrosine protein kinase ABL1 Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 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
Brugia malayi Tyrosine-protein kinase abl-1 Get druggable targets OG5_131234 All targets in OG5_131234
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
Schistosoma mansoni tyrosine kinase 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
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 precursor, putative 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 Tyrosine-protein kinase transforming protein Abl, putative Get druggable targets OG5_131234 All targets in OG5_131234
Echinococcus multilocularis 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
Echinococcus multilocularis tyrosine protein kinase Src64B 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
Echinococcus granulosus tyrosine protein kinase Fyn 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 multilocularis tyrosine protein kinase Fgr 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 multilocularis tyrosine protein kinase Fyn 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
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus granulosus melanoma receptor tyrosine protein kinase 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 epidermal growth factor receptor 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
Schistosoma japonicum hypothetical protein Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-2 precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum Proto-oncogene tyrosine-protein kinase FGR, putative 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
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) hypothetical protein 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 expressed 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
Loa Loa (eye worm) TK/ABL protein kinase Get druggable targets OG5_131234 All targets in OG5_131234
Brugia malayi Furin-like cysteine rich region family protein 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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni serine/threonine protein kinase Tyrosine-protein kinase SRC   533 aa 473 aa 24.5 %
Schistosoma mansoni tyrosine kinase Tyrosine-protein kinase SRC   533 aa 501 aa 35.3 %
Echinococcus multilocularis tyrosine protein kinase Btk29A Tyrosine-protein kinase SRC   533 aa 500 aa 35.0 %
Onchocerca volvulus Tyrosine-protein kinase SRC   533 aa 435 aa 27.4 %
Echinococcus multilocularis tyrosine protein kinase Abl Tyrosine-protein kinase SRC   533 aa 506 aa 36.6 %
Onchocerca volvulus Cyclin-H homolog Tyrosine-protein kinase SRC   533 aa 453 aa 44.8 %
Brugia malayi Tyrosine-protein kinase abl-1 Tyrosine-protein kinase SRC   533 aa 455 aa 44.4 %
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 %
Echinococcus multilocularis tyrosine protein kinase ABL1 Tyrosine-protein kinase SRC   533 aa 473 aa 39.1 %
Echinococcus granulosus tyrosine protein kinase Btk29A Tyrosine-protein kinase SRC   533 aa 500 aa 35.0 %
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
Schistosoma mansoni tyrosine kinase 0.0252 0.0622 0.0591
Schistosoma mansoni tyrosine kinase 0.0096 0.0156 0.0123
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.006 0.0049 0.0049
Echinococcus granulosus tyrosine protein kinase Fyn 0.0055 0.0034 0.0034
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0055 0.0034 0.0034
Echinococcus multilocularis tyrosine protein kinase Srms 0.0047 0.001 0.001
Echinococcus granulosus tyrosine protein kinase ABL1 0.0261 0.0647 0.0647
Schistosoma mansoni patched 1 0.1401 0.4041 0.4021
Echinococcus multilocularis epidermal growth factor receptor 0.0182 0.0414 0.0414
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1596 0.4623 1
Schistosoma mansoni tyrosine kinase 0.0099 0.0166 0.0133
Echinococcus multilocularis tyrosine protein kinase Abl 0.0115 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.1401 0.4041 0.4035
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.3402 1 1
Echinococcus granulosus tyrosine protein kinase Src42A 0.0055 0.0034 0.0034
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.3402 1 0.5
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3402 1 0.5
Echinococcus granulosus tyrosine protein kinase Fyn 0.0055 0.0034 0.0034
Echinococcus multilocularis tyrosine protein kinase Fgr 0.0055 0.0034 0.0034
Echinococcus multilocularis proto oncogene tyrosine protein kinase LCK 0.0055 0.0034 0.0034
Echinococcus multilocularis epidermal growth factor receptor 0.0099 0.0166 0.0166
Echinococcus multilocularis tyrosine protein kinase lyn tyrosine protein kinase blk 0.0055 0.0034 0.0034
Echinococcus granulosus 3'partial|tyrosine protein kinase Fgr 0.0055 0.0034 0.0034
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.1596 0.4623 0.5
Echinococcus granulosus sterol regulatory element binding protein 0.1401 0.4041 0.4041
Brugia malayi CHE-14 protein 0.1401 0.4041 0.4035
Echinococcus granulosus epidermal growth factor receptor 0.0099 0.0166 0.0166
Echinococcus granulosus tyrosine protein kinase Lyn 0.0055 0.0034 0.0034
Schistosoma mansoni tyrosine kinase 0.006 0.0049 0.0015
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.3402 1 1
Echinococcus multilocularis insulin receptor 0.006 0.0049 0.0049
Schistosoma mansoni tyrosine kinase 0.006 0.0049 0.0015
Loa Loa (eye worm) hypothetical protein 0.3402 1 1
Echinococcus multilocularis tyrosine protein kinase lyn lyn a protein tyrosine kinase lymphocyte specific protein tyrosine kinase 0.0055 0.0034 0.0034
Echinococcus granulosus Protein patched homolog 1 0.1401 0.4041 0.4041
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.3402 1 0.5
Echinococcus granulosus tyrosine kinase|tyrosine protein kinase Fyn 0.0047 0.001 0.001
Echinococcus multilocularis protein patched 0.1401 0.4041 0.4041
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1596 0.4623 1
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0261 0.0647 0.0647
Echinococcus multilocularis sterol regulatory element binding protein 0.1401 0.4041 0.4041
Schistosoma mansoni niemann-pick C1 (NPC1) 0.1401 0.4041 0.4021
Echinococcus multilocularis 0.0056 0.0037 0.0037
Echinococcus granulosus tyrosine protein kinase Blk 0.0047 0.001 0.001
Brugia malayi Furin-like cysteine rich region family protein 0.0182 0.0414 0.0404
Echinococcus granulosus Niemann Pick C1 protein 0.1401 0.4041 0.4041
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.1401 0.4041 0.4035
Echinococcus granulosus tyrosine protein kinase Src64B 0.0055 0.0034 0.0034
Echinococcus granulosus insulin growth factor 1 receptor beta 0.006 0.0049 0.0049
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0055 0.0034 0.0034
Echinococcus multilocularis Niemann Pick C1 protein 0.1401 0.4041 0.4041
Echinococcus granulosus tyrosine kinase 0.0047 0.001 0.001
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0099 0.0166 0.0166
Echinococcus granulosus epidermal growth factor receptor 0.0182 0.0414 0.0414
Echinococcus granulosus insulin receptor 0.006 0.0049 0.0049
Echinococcus multilocularis protein dispatched 1 0.1401 0.4041 0.4041
Echinococcus multilocularis tyrosine protein kinase Src64B 0.0055 0.0034 0.0034
Brugia malayi Tyrosine-protein kinase abl-1 0.0115 0.0212 0.0203
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.3402 1 0.5
Brugia malayi Tyrosine-protein kinase abl-1 0.0154 0.0329 0.0319
Brugia malayi Protein kinase domain containing protein 0.006 0.0049 0.0039
Schistosoma mansoni tyrosine kinase 0.0099 0.0166 0.0133
Echinococcus multilocularis tyrosine protein kinase Blk 0.0047 0.001 0.001
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.3402 1 1
Schistosoma mansoni tyrosine kinase 0.0096 0.0156 0.0123
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.1596 0.4623 1
Schistosoma mansoni tyrosine kinase 0.0182 0.0414 0.0382
Loa Loa (eye worm) TK/ABL protein kinase 0.0261 0.0647 0.0637
Echinococcus granulosus proto oncogene tyrosine protein kinase LCK 0.0055 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0099 0.0164 0.0155
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0047 0.001 0.001
Echinococcus granulosus tyrosine protein kinase Fyn 0.0055 0.0034 0.0034
Loa Loa (eye worm) SRC-1 0.0055 0.0034 0.0024
Schistosoma mansoni tyrosine kinase 0.0096 0.0156 0.0123
Echinococcus multilocularis tyrosine protein kinase Fyn 0.0055 0.0034 0.0034
Echinococcus multilocularis tyrosine protein kinase Src42A 0.0055 0.0034 0.0034
Brugia malayi SRC-1 0.0055 0.0034 0.0024
Loa Loa (eye worm) TK/INSR protein kinase 0.006 0.0049 0.0039
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.3402 1 0.5
Loa Loa (eye worm) TK/EGFR protein kinase 0.0182 0.0414 0.0404

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.02 uM Inhibition of p60 c-Src tyrosine kinase activity ChEMBL. 11277535
IC50 (binding) = 0.02 uM Inhibition of p60 c-Src tyrosine kinase activity ChEMBL. 11277535
IC50 (binding) = 0.39 uM Inhibition of v-Abl tyrosine kinase activity ChEMBL. 11277535
IC50 (binding) = 0.39 uM Inhibition of v-Abl tyrosine kinase activity ChEMBL. 11277535
IC50 (binding) = 2.82 uM Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity ChEMBL. 11277535
IC50 (binding) = 2.82 uM Inhibition of Epidermal growth factor receptor (EGF-R) tyrosine kinase activity ChEMBL. 11277535
IC50 (functional) = 4 uM Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts ChEMBL. 11277535
IC50 (functional) = 4 uM Inhibition of p60 c-Src tyrosine kinase mediated phosphorylation of Fak in IC8.1 fibroblasts ChEMBL. 11277535

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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