Detailed information for compound 1999743

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 451.325 | Formula: C20H21Cl2FN6O
  • H donors: 2 H acceptors: 3 LogP: 3.18 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ncc(cc1O[C@@H](c1c(Cl)ccc(c1Cl)F)C)c1nnn(c1)C1CCNCC1
  • InChi: 1S/C20H21Cl2FN6O/c1-11(18-14(21)2-3-15(23)19(18)22)30-17-8-12(9-26-20(17)24)16-10-29(28-27-16)13-4-6-25-7-5-13/h2-3,8-11,13,25H,4-7H2,1H3,(H2,24,26)/t11-/m1/s1
  • InChiKey: NMJLXRYSZZFMOZ-LLVKDONJSA-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 MET proto-oncogene, receptor tyrosine kinase Starlite/ChEMBL No 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni plexin 0.0012 0.2147 0.2822
Schistosoma mansoni hypothetical protein 0.0012 0.2147 0.2822
Brugia malayi Plexin repeat family protein 0.0021 0.7608 0.7608
Onchocerca volvulus 0.0021 0.7608 1
Echinococcus granulosus plexin a4 0.0025 1 1
Loa Loa (eye worm) plexin A 0.0025 1 1
Schistosoma mansoni plexin 0.0021 0.7608 1
Echinococcus multilocularis plexin a4 0.0025 1 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.2147 0.2147
Loa Loa (eye worm) hypothetical protein 0.0021 0.7608 0.7608

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 11.7 nM BindingDB_Patents: Enzyme Linked Immunosorbant Assay. (1) The enzyme reaction substrate Poly(Glu, Tyr) 4:1 was diluted to 20 ug/mL, 1254/well coated enzyme label plate with potassium ion-free PBS (10 mM sodium phosphate buffer, 150 mM NaCl, pH7.2-7.4), which was placed at 37 C. to allow to react for 12-16 h. The liquid in the wells was discarded. The plate was washed with 200 uL/well of T-PBS (potassium ion-free PBS containing 0.1% Tween-20) for three times (each for 5 min). The enzyme label plate was placed into a drying oven at 37 C. to dry for 1-2 h.(2) To each well was added 504 of ATP solution diluted with reaction buffer (50 mM HEPES pH 7.4, 50 mM MgCl2, 0.5 mM MnCl2, 0.2 mM Na3VO4, 1 mM DTT), and to each well was added 1 uL of the compounds. When adding the test compounds, 6 concentration gradients were set for each compound (the starting concentrations and dilution times were determined according to the results of preliminary screening so as to ensure that the maximum inhibition ratio was about 80%. ChEMBL. No reference

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

No literature references available for this target.

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