Detailed information for compound 1834451

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 354.201 | Formula: C17H12BrN3O
  • H donors: 0 H acceptors: 2 LogP: 4.04 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)c1ncn2c(c1)nc1c2cc(cc1)Br
  • InChi: 1S/C17H12BrN3O/c1-22-13-5-2-11(3-6-13)15-9-17-20-14-7-4-12(18)8-16(14)21(17)10-19-15/h2-10H,1H3
  • InChiKey: LXFDDRLDJDMVTP-UHFFFAOYSA-N  

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 nucleophosmin (nucleolar phosphoprotein B23, numatrin) Starlite/ChEMBL References
Homo sapiens anaplastic lymphoma 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/ALK protein kinase Get druggable targets OG5_132231 All targets in OG5_132231
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_132231 All targets in OG5_132231
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132231 All targets in OG5_132231

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
Echinococcus multilocularis receptor type tyrosine protein phosphatase zeta 0.0045 0.0348 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0045 0.0348 1
Loa Loa (eye worm) fibronectin type III domain-containing protein 0.0045 0.0348 0.0371
Echinococcus granulosus receptor type tyrosine protein phosphatase zeta 0.0045 0.0348 1
Brugia malayi Protein kinase domain containing protein 0.0285 0.7662 0.7662
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0045 0.0348 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0045 0.0348 1
Onchocerca volvulus 0.0337 0.9234 1
Loa Loa (eye worm) hypothetical protein 0.0342 0.9381 1
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0045 0.0348 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase F 0.0045 0.0348 1
Loa Loa (eye worm) hypothetical protein 0.0317 0.8615 0.9184
Schistosoma mansoni protein tyrosine phosphatase 0.0045 0.0348 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0045 0.0348 1
Echinococcus granulosus receptor type tyrosine protein phosphatase 0.0045 0.0348 1
Schistosoma mansoni receptor protein tyrosine phosphatase 0.0045 0.0348 1
Echinococcus multilocularis receptor type tyrosine protein phosphatase 0.0045 0.0348 1
Loa Loa (eye worm) hypothetical protein 0.025 0.6583 0.7018
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0045 0.0348 1
Loa Loa (eye worm) hypothetical protein 0.0317 0.8615 0.9184
Echinococcus multilocularis Receptor type tyrosine protein phosphatase O 0.0045 0.0348 1
Loa Loa (eye worm) hypothetical protein 0.0317 0.8615 0.9184
Schistosoma mansoni receptor tyrosine phosphatase type r2a 0.0045 0.0348 1
Loa Loa (eye worm) TK/ALK protein kinase 0.0285 0.7659 0.8165
Onchocerca volvulus 0.0054 0.0619 0.0671
Echinococcus multilocularis receptor type tyrosine protein phosphatase protein tyrosine phosphatase receptor type 0.0045 0.0348 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 9 uM Inhibition of NPM/ALK L1196M mutant (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporation assay ChEMBL. 24468632
IC50 (binding) = 10 uM Inhibition of recombinant wild type ALK catalytic domain (1064 to 1427) (unknown origin) expressed in baculovirus expression system using ARDIYRASFFRKGGCAMLPVK as substrate preincubated for 10 mins followed by ATP addition measured after 15 mins by ELISA ChEMBL. 24468632
IC50 (binding) = 17 uM Inhibition of NPM/ALK (unknown origin) transfected in mouse BAF3 cells assessed as cell growth inhibition after 72 hrs by [3H]-thymidine incorporation assay ChEMBL. 24468632
IC50 (ADMET) > 25 uM Cytotoxicity against mouse BAF3 cells assessed as growth inhibition after 72 hrs by [3H]-thymidine incorporation assay ChEMBL. 24468632

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.