Detailed information for compound 1923880

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 496.564 | Formula: C27H28N8O2
  • H donors: 2 H acceptors: 6 LogP: 2.31 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#CCn1nc(c(c1)c1cc(NCCN2CCOCC2)nc(n1)c1cccnc1)c1cc(C)cc(c1)O
  • InChi: 1S/C27H28N8O2/c1-19-13-21(15-22(36)14-19)26-23(18-35(33-26)7-4-28)24-16-25(30-6-8-34-9-11-37-12-10-34)32-27(31-24)20-3-2-5-29-17-20/h2-3,5,13-18,36H,6-12H2,1H3,(H,30,31,32)
  • InChiKey: SQHQTOOAHYXFTB-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 ROS proto-oncogene 1, 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) TK protein kinase Get druggable targets OG5_135644 All targets in OG5_135644
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_135644 All targets in OG5_135644
Echinococcus multilocularis tyrosine protein kinase Get druggable targets OG5_135644 All targets in OG5_135644
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_135644 All targets in OG5_135644
Echinococcus granulosus tyrosine protein kinase Get druggable targets OG5_135644 All targets in OG5_135644
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
Trichomonas vaginalis Clan CA, family C1, cathepsin B-like cysteine peptidase 0.3193 0.5981 0.5
Plasmodium falciparum dipeptidyl aminopeptidase 1 0.5146 1 1
Plasmodium falciparum dipeptidyl aminopeptidase 2 0.5146 1 1
Brugia malayi Protein kinase domain containing protein 0.029 0.0004 0.5
Echinococcus multilocularis tyrosine protein kinase 0.029 0.0004 0.5
Echinococcus granulosus tyrosine protein kinase 0.029 0.0004 0.5
Loa Loa (eye worm) TK protein kinase 0.029 0.0004 1
Toxoplasma gondii preprocathepsin c precursor, putative 0.5146 1 1
Toxoplasma gondii cathepsin CPC1 0.5146 1 1
Plasmodium vivax dipeptidyl aminopeptidase 2, putative 0.5146 1 1
Plasmodium vivax dipeptidyl aminopeptidase 1, putative 0.5146 1 1
Schistosoma mansoni dipeptidyl-peptidase I (C01 family) 0.5146 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) Inhibition of c-Met (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay ChEMBL. 25461320
IC50 (binding) = 0.478 uM Inhibition of ROS1 (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay ChEMBL. 25461320
IC50 (binding) = 20 uM Inhibition of ALK (unknown origin) incubated for 20 mins followed by [33P]ATP addition measured after 120 mins by HotSpot assay ChEMBL. 25461320
IC50 (binding) = 90.9 uM Inhibition of ROS1 in human HCC78 cells after 48 hrs by CellTitre-Glo assay ChEMBL. 25461320

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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