Detailed information for compound 942966

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 455.899 | Formula: C24H18ClN7O
  • H donors: 3 H acceptors: 5 LogP: 4.4 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1cccc(c1)C(=O)Nc1ccc(c(c1)Nc1ncccc1c1ncnc2c1nc[nH]2)C
  • InChi: 1S/C24H18ClN7O/c1-14-7-8-17(31-24(33)15-4-2-5-16(25)10-15)11-19(14)32-22-18(6-3-9-26-22)20-21-23(29-12-27-20)30-13-28-21/h2-13H,1H3,(H,26,32)(H,31,33)(H,27,28,29,30)
  • InChiKey: LJXUQKGKTYYFSC-UHFFFAOYSA-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 B-Raf proto-oncogene, serine/threonine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni serine/threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Loa Loa (eye worm) TKL/RAF/RAF protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Schistosoma japonicum ko:K04365 B-Raf proto-oncogene serine/threonine-protein kinase, putative Get druggable targets OG5_130459 All targets in OG5_130459
Brugia malayi Raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Echinococcus granulosus raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Loa Loa (eye worm) raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
Echinococcus multilocularis raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
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) raf kinase 0.026 0.0114 0.0979
Entamoeba histolytica kinesin, putative 0.1292 0.1167 0.5
Schistosoma mansoni hypothetical protein 0.8655 0.8681 1
Toxoplasma gondii kinesin motor domain-containing protein 0.1292 0.1167 0.5
Giardia lamblia Kinesin-5 0.1292 0.1167 0.5
Schistosoma mansoni kinesin eg-5 0.1292 0.1167 0.1228
Plasmodium vivax kinesin-5 0.1292 0.1167 0.5
Loa Loa (eye worm) kinesin-like protein KLP2 0.1292 0.1167 1
Brugia malayi Kinesin motor domain containing protein 0.1292 0.1167 1
Echinococcus multilocularis kinesin family 1 0.9947 1 1
Plasmodium falciparum kinesin-5 0.1292 0.1167 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.77 nM Inhibition of human GST-tagged full length B-Raf V600E mutant (unknown origin) using His6-tagged full-length human MEK1 (K97R) substrate and [33P]-gamma-ATP incubated for 120 mins by by filter binding method ChEMBL. 25462267
IC50 (functional) = 10.75 uM Antiproliferative activity against human A375 cells after 72 hrs by CCK8 assay ChEMBL. 25462267

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 25462267

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.