Detailed information for compound 1463761

Basic information

Technical information
  • TDR Targets ID: 1463761
  • Name: 5-[(4-aminopiperidin-1-yl)methyl]-N-(3-methyl phenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
  • MW: 336.434 | Formula: C19H24N6
  • H donors: 2 H acceptors: 2 LogP: 2.1 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: NC1CCN(CC1)Cc1ccn2c1c(ncn2)Nc1cccc(c1)C
  • InChi: 1S/C19H24N6/c1-14-3-2-4-17(11-14)23-19-18-15(5-10-25(18)22-13-21-19)12-24-8-6-16(20)7-9-24/h2-5,10-11,13,16H,6-9,12,20H2,1H3,(H,21,22,23)
  • InChiKey: LXGQRZKYRSBDJV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 5-[(4-amino-1-piperidyl)methyl]-N-(3-methylphenyl)pyrrolo[2,1-f][1,2,4]triazin-4-amine
  • 5-[(4-amino-1-piperidinyl)methyl]-N-(3-methylphenyl)-4-pyrrolo[2,1-f][1,2,4]triazinamine
  • [1-[[4-[(3-methylphenyl)amino]pyrrolo[2,1-f][1,2,4]triazin-5-yl]methyl]-4-piperidyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens epidermal growth factor receptor Starlite/ChEMBL References
Homo sapiens erb-b2 receptor tyrosine kinase 2 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
Loa Loa (eye worm) TK/EGFR protein kinase 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
Echinococcus granulosus epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum expressed protein 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 mansoni tyrosine kinase 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
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_128597 All targets in OG5_128597
Echinococcus multilocularis epidermal growth factor receptor 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 Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum ko:K05085 receptor tyrosine-protein kinase erbB-4, 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
Schistosoma japonicum Epidermal growth factor receptor precursor, putative Get druggable targets OG5_128597 All targets in OG5_128597
Brugia malayi Furin-like cysteine rich region family protein 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
Echinococcus granulosus melanoma receptor tyrosine protein kinase Get druggable targets OG5_128597 All targets in OG5_128597
Echinococcus multilocularis Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma japonicum hypothetical protein 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
Schistosoma japonicum Receptor tyrosine-protein kinase erbB-4 precursor, putative 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
Echinococcus multilocularis epidermal growth factor receptor Get druggable targets OG5_128597 All targets in OG5_128597
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_128597 All targets in OG5_128597
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 granulosus epidermal growth factor receptor 0.036 0.0892 0.088
Echinococcus multilocularis carboxylesterase 5A 0.2899 1 1
Schistosoma mansoni tyrosine kinase 0.0194 0.0294 0.0282
Loa Loa (eye worm) hypothetical protein 0.2899 1 1
Onchocerca volvulus 0.049 0.1357 0.5
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.049 0.1357 0.1346
Loa Loa (eye worm) TK/EGFR protein kinase 0.036 0.0892 0.088
Loa Loa (eye worm) carboxylesterase 0.049 0.1357 0.1346
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.049 0.1357 0.1346
Echinococcus multilocularis epidermal growth factor receptor 0.036 0.0892 0.0892
Echinococcus multilocularis insulin receptor 0.0115 0.0013 0.0013
Loa Loa (eye worm) hypothetical protein 0.049 0.1357 0.1346
Echinococcus multilocularis para nitrobenzyl esterase 0.049 0.1357 0.1357
Brugia malayi Carboxylesterase family protein 0.049 0.1357 0.1346
Schistosoma mansoni acetylcholinesterase 0.049 0.1357 0.1346
Schistosoma mansoni tyrosine kinase 0.0191 0.0287 0.0274
Schistosoma mansoni gliotactin 0.049 0.1357 0.1346
Trichomonas vaginalis carboxylesterase domain containing protein, putative 0.049 0.1357 0.5
Echinococcus granulosus carboxylesterase 5A 0.2899 1 1
Loa Loa (eye worm) hypothetical protein 0.049 0.1357 0.1346
Mycobacterium tuberculosis Carboxylesterase LipT 0.049 0.1357 0.5
Loa Loa (eye worm) hypothetical protein 0.2899 1 1
Onchocerca volvulus 0.049 0.1357 0.5
Schistosoma mansoni tyrosine kinase 0.0191 0.0287 0.0274
Echinococcus granulosus family S9 non peptidase ue S09 family 0.049 0.1357 0.1346
Brugia malayi Carboxylesterase family protein 0.049 0.1357 0.1346
Loa Loa (eye worm) carboxylesterase 0.2899 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.049 0.1357 0.1346
Loa Loa (eye worm) carboxylesterase 0.049 0.1357 0.1346
Echinococcus granulosus BC026374 protein S09 family 0.049 0.1357 0.1346
Schistosoma mansoni BC026374 protein (S09 family) 0.049 0.1357 0.1346
Loa Loa (eye worm) hypothetical protein 0.049 0.1357 0.1346
Echinococcus granulosus epidermal growth factor receptor 0.0194 0.0294 0.0282
Onchocerca volvulus 0.049 0.1357 0.5
Trichomonas vaginalis spcc417.12 protein, putative 0.049 0.1357 0.5
Onchocerca volvulus 0.049 0.1357 0.5
Brugia malayi hypothetical protein 0.049 0.1357 0.1346
Echinococcus granulosus acetylcholinesterase 0.2899 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0194 0.0294 0.0294
Loa Loa (eye worm) hypothetical protein 0.049 0.1357 0.1346
Mycobacterium ulcerans carboxylesterase, LipT 0.049 0.1357 0.5
Loa Loa (eye worm) hypothetical protein 0.049 0.1357 0.1346
Brugia malayi Carboxylesterase family protein 0.2899 1 1
Onchocerca volvulus 0.049 0.1357 0.5
Brugia malayi Furin-like cysteine rich region family protein 0.036 0.0892 0.088
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0194 0.0294 0.0282
Brugia malayi Carboxylesterase family protein 0.049 0.1357 0.1346
Echinococcus multilocularis family S9 non peptidase ue (S09 family) 0.049 0.1357 0.1357
Echinococcus multilocularis acetylcholinesterase 0.2899 1 1
Schistosoma mansoni tyrosine kinase 0.0191 0.0287 0.0274
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0115 0.0013 0.0013
Loa Loa (eye worm) acetylcholinesterase 1 0.2899 1 1
Echinococcus granulosus acetylcholinesterase 0.2899 1 1
Echinococcus multilocularis BC026374 protein (S09 family) 0.049 0.1357 0.1357
Loa Loa (eye worm) hypothetical protein 0.049 0.1357 0.1346
Brugia malayi Carboxylesterase family protein 0.049 0.1357 0.1346
Schistosoma mansoni tyrosine kinase 0.0194 0.0294 0.0282
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.2899 1 1
Echinococcus granulosus para nitrobenzyl esterase 0.049 0.1357 0.1346
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.049 0.1357 0.5
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.049 0.1357 0.5
Loa Loa (eye worm) hypothetical protein 0.049 0.1357 0.1346
Schistosoma mansoni tyrosine kinase 0.036 0.0892 0.088
Echinococcus granulosus neuroligin 0.049 0.1357 0.1346
Echinococcus multilocularis neuroligin 0.049 0.1357 0.1357
Schistosoma mansoni neuroligin 3 (S09 family) 0.049 0.1357 0.1346
Echinococcus multilocularis acetylcholinesterase 0.2899 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.005 uM Inhibition of HER2 ChEMBL. 21177105
IC50 (binding) = 0.02 uM Inhibition of EGFR ChEMBL. 21177105
IC50 (functional) = 0.14 uM Antiproliferative activity against human NCI-N87 cells ChEMBL. 21177105
IC50 (functional) > 5 uM Antiproliferative activity against human A2780 cells ChEMBL. 21177105

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 21177105

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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