Detailed information for compound 1609975

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 414.889 | Formula: C20H23ClN6O2
  • H donors: 2 H acceptors: 4 LogP: 2.16 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC[C@@H]1CN(Cc2ccc(cc2)Cl)C[C@@H](O1)n1cnc2c1ncnc2NC1CC1
  • InChi: 1S/C20H23ClN6O2/c21-14-3-1-13(2-4-14)7-26-8-16(10-28)29-17(9-26)27-12-24-18-19(25-15-5-6-15)22-11-23-20(18)27/h1-4,11-12,15-17,28H,5-10H2,(H,22,23,25)/t16-,17+/m0/s1
  • InChiKey: BVRLAWSYLGESDZ-DLBZAZTESA-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

No curated genes were found associated with this compound

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) G protein-coupled receptor kinase 1 0.0388 0.7661 0.3056
Echinococcus granulosus beta-adrenergic receptor kinase 0.0355 0.6632 0.8645
Schistosoma mansoni serine/threonine protein kinase 0.0355 0.6632 0.661
Echinococcus multilocularis beta adrenergic receptor kinase 0.0355 0.6632 0.8645
Echinococcus granulosus [G-protein-coupledreceptor] kinase 0.0388 0.7661 1
Schistosoma mansoni serine/threonine protein kinase 0.0463 1 1
Onchocerca volvulus 0.0144 0.0066 1
Loa Loa (eye worm) AGC/DMPK/ROCK protein kinase 0.0445 0.9421 0.828
Echinococcus multilocularis G protein coupled receptor kinase 6 0.0388 0.7661 1
Brugia malayi Protein kinase domain containing protein 0.0445 0.9421 0.7524
Schistosoma mansoni serine/threonine protein kinase 0.0355 0.6632 0.661
Echinococcus multilocularis G protein coupled receptor kinase 1 0.028 0.4294 0.5566
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0388 0.7661 0.3056
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0463 1 1
Echinococcus granulosus G protein coupled receptor kinase 1 0.028 0.4294 0.5566

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 37.227 uM PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay for inhibitors of the interaction of the Ras and Rab interactor 1 protein (Rin1) and the c-abl oncogene 1, non-receptor tyrosine kinase (Abl). (Class of assay: confirmatory) ChEMBL. No reference
IC50 (functional) > 80 uM PubChem BioAssay. Dose response counterscreen for EBI2 assay utilizing the enzyme, b-galactosidase. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 29.0929 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) 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.

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