Detailed information for compound 2117159

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 428.177 | Formula: C21H22F2N6O2
  • H donors: 2 H acceptors: 4 LogP: 1.7 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 0
  • SMILES: O[C@H]1CCN(C1)C(=O)Nc1cnn2c1nc(cc2)N1CCC[C@@H]1c1cc(F)ccc1F
  • InChi: InChI=1S/C21H22F2N6O2/c22-13-3-4-16(23)15(10-13)18-2-1-7-28(18)19-6-9-29-20(26-19)17(11-24-29)25-21(31)27-8-5-14(30)12-27/h3-4,6,9-11,14,18,30H,1-2,5,7-8,12H2,(H,25,31)/t14-,18+/m0/s1
  • InChiKey: NYNZQNWKBKUAII-KBXCAEBGSA-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
Homo sapiens neurotrophic tyrosine kinase, receptor, type 2 References
Homo sapiens neurotrophic tyrosine kinase, receptor, type 3 References
Homo sapiens neurotrophic tyrosine kinase, receptor, type 1 References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi Peroxidasin neurotrophic tyrosine kinase, receptor, type 3 612 aa 491 aa 21.4 %
Brugia malayi Peroxidasin neurotrophic tyrosine kinase, receptor, type 2 477 aa 385 aa 22.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus granulosus twitchin 0.0015 0.1738 0.2103
Loa Loa (eye worm) hypothetical protein 0.001 0.0119 0.0119
Loa Loa (eye worm) hypothetical protein 0.0015 0.1738 0.1738
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0011 0.0422 0.0422
Echinococcus granulosus slit 2 protein 0.0034 0.8262 1
Schistosoma mansoni nephrin 0.0015 0.1738 1
Echinococcus multilocularis slit 2 protein 0.0034 0.8262 1
Loa Loa (eye worm) hypothetical protein 0.0034 0.8262 0.8262
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.004 1 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.1738 0.1738
Onchocerca volvulus Slit protein homolog 0.0034 0.8262 1
Brugia malayi EGF-like domain containing protein 0.0034 0.8262 0.8262
Echinococcus multilocularis neuroglian 0.0015 0.1738 0.2103
Echinococcus granulosus neuroglian 0.0015 0.1738 0.2103
Brugia malayi Immunoglobulin I-set domain containing protein 0.0011 0.0422 0.0422
Echinococcus granulosus roundabout 2 0.0015 0.1738 0.2103
Echinococcus multilocularis roundabout 2 0.0015 0.1738 0.2103

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9.7 nM Inhibition of TrkA (unknown origin) by cell based assay LITERATURE. 27779399
IC50 (binding) = 9.7 nM ELISA Assay BINDINGDB. No reference
IC50 (binding) = 24 nM Inhibition of TrkB (unknown origin) by cell based assay LITERATURE. 27779399
IC50 (binding) = 24 nM Inhibition of TrkC (unknown origin) by cell based assay LITERATURE. 27779399

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.