Detailed information for compound 2147003

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 362.138 | Formula: C20H18N4O3
  • H donors: 3 H acceptors: 3 LogP: 2.63 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 0
  • SMILES: O=C(c1noc(c1)Cc1ccccc1)N[C@H]1CNc2c(NC1=O)cccc2
  • InChi: InChI=1S/C20H18N4O3/c25-19(17-11-14(27-24-17)10-13-6-2-1-3-7-13)23-18-12-21-15-8-4-5-9-16(15)22-20(18)26/h1-9,11,18,21H,10,12H2,(H,22,26)(H,23,25)/t18-/m0/s1
  • InChiKey: XLSNJTZNUHLDQC-SFHVURJKSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens receptor (TNFRSF)-interacting serine-threonine kinase 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
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) immunoglobulin I-set domain-containing protein 0.0052 0.5 0.5
Brugia malayi Protein kinase domain containing protein 0.0052 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.5 0.5
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0052 0.5 0.5
Echinococcus granulosus netrin receptor unc 5 0.0052 0.5 0.5
Brugia malayi Death domain containing protein 0.0052 0.5 0.5
Schistosoma mansoni ankyrin 23/unc44 0.0052 0.5 0.5
Echinococcus multilocularis Ankyrin 0.0052 0.5 0.5
Loa Loa (eye worm) hypothetical protein 0.0052 0.5 0.5
Echinococcus multilocularis netrin receptor unc 5 0.0052 0.5 0.5
Echinococcus granulosus Ankyrin 0.0052 0.5 0.5
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0052 0.5 0.5
Schistosoma mansoni netrin receptor unc5 0.0052 0.5 0.5
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0052 0.5 0.5
Schistosoma mansoni hypothetical protein 0.0052 0.5 0.5
Echinococcus granulosus death domain containing protein 0.0052 0.5 0.5
Brugia malayi Immunoglobulin I-set domain containing protein 0.0052 0.5 0.5
Onchocerca volvulus Netrin receptor homolog 0.0052 0.5 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.2 nM Inhibition of human RIP1 (1 to 375 residues) after 4 hrs by ADP-Glo reagent based assay ChEMBL. 26854747
K (binding) = 0.78 /uM/s Binding affinity to human RIP1 (1 to 375 residues) by stopped flow kinetic study ChEMBL. 26854747
T1/2 (binding) = 30 min Binding affinity to human RIP1 (1 to 375 residues) assessed as half life preincubated for 10 mins measured after 20 mins by fluorescence polarization assay ChEMBL. 26854747

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.