Detailed information for compound 1771324

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.426 | Formula: C20H22N6O4
  • H donors: 3 H acceptors: 4 LogP: 3.47 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CNC(=O)c1ccccc1Nc1ncnc(n1)Nc1cc(OC)c(c(c1)OC)OC
  • InChi: 1S/C20H22N6O4/c1-21-18(27)13-7-5-6-8-14(13)25-20-23-11-22-19(26-20)24-12-9-15(28-2)17(30-4)16(10-12)29-3/h5-11H,1-4H3,(H,21,27)(H2,22,23,24,25,26)
  • InChiKey: UQGQBHYGCQYHMP-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 protein tyrosine kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum expressed protein Get druggable targets OG5_130513 All targets in OG5_130513
Echinococcus granulosus protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_130513 All targets in OG5_130513
Echinococcus multilocularis protein tyrosine kinase Get druggable targets OG5_130513 All targets in OG5_130513
Schistosoma japonicum Protein tyrosine kinase 2 beta, putative Get druggable targets OG5_130513 All targets in OG5_130513
Loa Loa (eye worm) TK/FAK protein kinase Get druggable targets OG5_130513 All targets in OG5_130513
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 multilocularis tyrosine protein kinase Abl 0.017 0.1842 0.1842
Schistosoma mansoni gliotactin 0.0123 0.1147 0.1089
Loa Loa (eye worm) hypothetical protein 0.0159 0.1671 0.1617
Schistosoma mansoni tyrosine kinase 0.008 0.0524 0.0463
Brugia malayi Carboxylesterase family protein 0.0727 1 1
Echinococcus multilocularis protein tyrosine kinase 0.0308 0.3855 0.3855
Loa Loa (eye worm) acetylcholinesterase 1 0.0727 1 1
Schistosoma mansoni tyrosine kinase 0.0147 0.1501 0.1446
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0727 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0123 0.1147 0.1089
Echinococcus granulosus tyrosine protein kinase ABL1 0.0415 0.5423 0.5393
Schistosoma mansoni acetylcholinesterase 0.0123 0.1147 0.1089
Echinococcus granulosus acetylcholinesterase 0.0727 1 1
Echinococcus granulosus epidermal growth factor receptor 0.008 0.0524 0.0463
Brugia malayi hypothetical protein 0.0123 0.1147 0.1089
Brugia malayi Carboxylesterase family protein 0.0123 0.1147 0.1089
Echinococcus granulosus BC026374 protein S09 family 0.0123 0.1147 0.1089
Loa Loa (eye worm) hypothetical protein 0.0123 0.1147 0.1089
Echinococcus multilocularis tyrosine protein kinase ABL1 0.0415 0.5423 0.5423
Loa Loa (eye worm) TK/FAK protein kinase 0.0311 0.3908 0.3869
Onchocerca volvulus 0.0123 0.1147 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0049 0.0064 0.0064
Onchocerca volvulus 0.0123 0.1147 0.5
Onchocerca volvulus 0.0123 0.1147 0.5
Echinococcus granulosus acetylcholinesterase 0.0727 1 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.1147 0.1089
Brugia malayi Protein kinase domain containing protein 0.0311 0.3908 0.3869
Loa Loa (eye worm) hypothetical protein 0.0727 1 1
Echinococcus multilocularis insulin receptor 0.0049 0.0064 0.0064
Brugia malayi Furin-like cysteine rich region family protein 0.0147 0.1501 0.1446
Brugia malayi Tyrosine-protein kinase abl-1 0.017 0.1842 0.1789
Brugia malayi Carboxylesterase family protein 0.0123 0.1147 0.1089
Echinococcus granulosus family S9 non peptidase ue S09 family 0.0123 0.1147 0.1089
Trichomonas vaginalis spcc417.12 protein, putative 0.0123 0.1147 0.5
Loa Loa (eye worm) hypothetical protein 0.0123 0.1147 0.1089
Echinococcus granulosus epidermal growth factor receptor 0.0147 0.1501 0.1446
Brugia malayi Tyrosine-protein kinase abl-1 0.025 0.3012 0.2967
Mycobacterium ulcerans carboxylesterase, LipT 0.0123 0.1147 0.5
Loa Loa (eye worm) TK/ABL protein kinase 0.0415 0.5423 0.5393
Schistosoma mansoni tyrosine kinase 0.0409 0.5336 0.5306
Loa Loa (eye worm) hypothetical protein 0.0123 0.1147 0.1089
Onchocerca volvulus 0.0123 0.1147 0.5
Schistosoma mansoni neuroligin 3 (S09 family) 0.0123 0.1147 0.1089
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0123 0.1147 0.1089
Echinococcus granulosus neuroligin 0.0123 0.1147 0.1089
Echinococcus multilocularis carboxylesterase 5A 0.0727 1 1
Echinococcus granulosus carboxylesterase 5A 0.0727 1 1
Loa Loa (eye worm) hypothetical protein 0.0123 0.1147 0.1089
Schistosoma mansoni tyrosine kinase 0.008 0.0524 0.0463
Schistosoma mansoni tyrosine kinase 0.0077 0.0469 0.0407
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0123 0.1147 0.5
Echinococcus multilocularis BC026374 protein (S09 family) 0.0123 0.1147 0.1147
Echinococcus multilocularis epidermal growth factor receptor 0.008 0.0524 0.0524
Echinococcus granulosus para nitrobenzyl esterase 0.0123 0.1147 0.1089
Echinococcus multilocularis epidermal growth factor receptor 0.0147 0.1501 0.1501
Loa Loa (eye worm) hypothetical protein 0.0123 0.1147 0.1089
Loa Loa (eye worm) carboxylesterase 0.0123 0.1147 0.1089
Echinococcus multilocularis acetylcholinesterase 0.0727 1 1
Loa Loa (eye worm) carboxylesterase 0.0727 1 1
Mycobacterium tuberculosis Carboxylesterase LipT 0.0123 0.1147 0.5
Echinococcus multilocularis acetylcholinesterase 0.0727 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0147 0.1501 0.1446
Schistosoma mansoni BC026374 protein (S09 family) 0.0123 0.1147 0.1089
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.0123 0.1147 0.5
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.008 0.0524 0.0463
Loa Loa (eye worm) carboxylesterase 0.0123 0.1147 0.1089
Echinococcus multilocularis para nitrobenzyl esterase 0.0123 0.1147 0.1147
Loa Loa (eye worm) hypothetical protein 0.0123 0.1147 0.1089
Schistosoma mansoni tyrosine kinase 0.0308 0.3855 0.3815
Schistosoma mansoni tyrosine kinase 0.0077 0.0469 0.0407
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0123 0.1147 0.5
Echinococcus multilocularis neuroligin 0.0123 0.1147 0.1147
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0123 0.1147 0.1089
Schistosoma mansoni tyrosine kinase 0.0077 0.0469 0.0407
Onchocerca volvulus 0.0123 0.1147 0.5
Loa Loa (eye worm) hypothetical protein 0.0727 1 1
Echinococcus granulosus protein tyrosine kinase 0.0308 0.3855 0.3815
Brugia malayi Carboxylesterase family protein 0.0123 0.1147 0.1089
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.0123 0.1147 0.1147
Brugia malayi Carboxylesterase family protein 0.0123 0.1147 0.1089

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 400 nM Inhibition of FAK (unknown origin) using ULight-poly GT as substrate after 1.6 hrs by TR-FRET assay ChEMBL. 25180654
IC50 (binding) = 0.4 uM Inhibition of pre-activated recombinant full length FAK (unknown origin) using ULight labeled poly(Glu/Tyr) as substrate after 1.6 hrs by TR-FRET assay ChEMBL. 23845217
IC50 (functional) = 2.5 uM Antiangiogenic activity in HUVEC assessed as inhibition of VEGF-stimulated proliferation after 72 hrs by WST-1 assay ChEMBL. 23845217
Inhibition (binding) = 82 % Inhibition of FGFR2 (unknown origin) at 1 uM ChEMBL. 23845217

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23845217

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

2 literature references were collected for this gene.

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