Detailed information for compound 1558834

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 315.368 | Formula: C20H17N3O
  • H donors: 3 H acceptors: 1 LogP: 3.07 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1[nH]c(c(c1)c1cccc(c1)N)/C=C/1\C(=O)Nc2c1cccc2
  • InChi: 1S/C20H17N3O/c1-12-9-16(13-5-4-6-14(21)10-13)19(22-12)11-17-15-7-2-3-8-18(15)23-20(17)24/h2-11,22H,21H2,1H3,(H,23,24)/b17-11-
  • InChiKey: JRPAIDBPUFFPTI-BOPFTXTBSA-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 anaplastic lymphoma receptor tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132231 All targets in OG5_132231
Loa Loa (eye worm) TK/ALK protein kinase Get druggable targets OG5_132231 All targets in OG5_132231
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_132231 All targets in OG5_132231
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
Loa Loa (eye worm) TK/ALK protein kinase 0.0285 0.9996 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.011 0.3485 0.5
Schistosoma mansoni hypothetical protein 0.0034 0.0672 0.1929
Loa Loa (eye worm) hypothetical protein 0.025 0.8687 0.869
Echinococcus granulosus Glycosyl transferase family 35 0.011 0.3485 1
Mycobacterium ulcerans glycogen phosphorylase GlgP 0.0047 0.1172 0.5
Brugia malayi Calcitonin receptor-like protein seb-1 0.005 0.1275 0.1275
Loa Loa (eye worm) hypothetical protein 0.0034 0.0672 0.0673
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0001 0.5
Loa Loa (eye worm) glycogen phosphorylase 0.011 0.3485 0.3487
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.005 0.1275 0.1275
Schistosoma mansoni hypothetical protein 0.0034 0.0672 0.1929
Brugia malayi latrophilin 2 splice variant baaae 0.0034 0.0685 0.0685
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.0001 0.5
Chlamydia trachomatis glycogen phosphorylase 0.011 0.3485 0.5
Brugia malayi Isocitrate dehydrogenase 0.0016 0.0001 0.0001
Schistosoma mansoni glycogen phosphorylase 0.0047 0.1172 0.3363
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.0001 0.0003
Brugia malayi isocitrate dehydrogenase 0.0016 0.0001 0.0001
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.005 0.1275 0.1275
Giardia lamblia Glycogen phosphorylase 0.011 0.3485 0.5
Echinococcus multilocularis glycogen phosphorylase 0.011 0.3485 1
Entamoeba histolytica glycogen phosphorylase, putative 0.011 0.3485 1
Schistosoma mansoni glycogen phosphorylase 0.011 0.3485 1
Echinococcus granulosus glycogen phosphorylase 0.011 0.3485 1
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0016 0.0001 0.5
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0001 0.0003
Loa Loa (eye worm) pigment dispersing factor receptor c 0.005 0.1275 0.1275
Echinococcus multilocularis glycogen phosphorylase 0.011 0.3485 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.0001 0.0001
Echinococcus multilocularis Glycosyl transferase, family 35 0.011 0.3485 1
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.0001 0.5
Mycobacterium tuberculosis Probable glycogen phosphorylase GlgP 0.0047 0.1172 1
Trichomonas vaginalis glycogen phosphorylase, putative 0.011 0.3485 0.5
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.0001 0.0003
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0001 0.5
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0001 0.5
Brugia malayi carbohydrate phosphorylase 0.011 0.3485 0.3485
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0001 0.0003
Schistosoma mansoni glycogen phosphorylase 0.011 0.3485 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.0001 0.0003
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.0001 0.0003
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.0001 0.5
Loa Loa (eye worm) hypothetical protein 0.0034 0.0672 0.0673
Echinococcus granulosus MAM 0.0034 0.0672 0.1929
Echinococcus granulosus glycogen phosphorylase 0.011 0.3485 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0685 0.0685
Brugia malayi hypothetical protein 0.0034 0.0672 0.0672
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0016 0.0001 0.5
Onchocerca volvulus Glycogen phosphorylase homolog 0.011 0.3485 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.0672 0.0673
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.0001 0.0003
Schistosoma mansoni hypothetical protein 0.0034 0.0685 0.1965
Echinococcus multilocularis MAM 0.0034 0.0672 0.1929
Entamoeba histolytica glycogen phosphorylase, putative 0.011 0.3485 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 61.8 nM Inhibition of ALK using FL-Peptide 13, 5-FAM-KKSRGDYMTMQIG-CONH2 substrate after 60 mins by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = -6.5 % Inhibition of CSK at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = -2.3 % Inhibition of EGFR at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 4.9 % Inhibition of EPHA2 at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 5.1 % Inhibition of EPHB4 at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 5.1 % Inhibition of ABL at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 9 % Inhibition of JAK3 at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 12.7 % Inhibition of MET at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 14 % Inhibition of TIE2 at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 34.2 % Inhibition of ITK at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 39 % Inhibition of SRC at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 56.6 % Inhibition of PDGFRa at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 58.5 % Inhibition of SYK at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 62.7 % Inhibition of FGFR1 at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 69.8 % Inhibition of LCK at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 81.7 % Inhibition of KDR at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 86.5 % Inhibition of PYK2 at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 91.2 % Inhibition of IGF-1R at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 97.2 % Inhibition of INSR at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 97.6 % Inhibition of ALK at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 98.1 % Inhibition of FLT3 at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 98.7 % Inhibition of EML4-ALK at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 99.4 % Inhibition of TRKA at 4 uM by mobility shift assay ChEMBL. 21515061
Inhibition (binding) = 100.5 % Inhibition of TYRO3 at 4 uM by mobility shift assay ChEMBL. 21515061

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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