Detailed information for compound 1961643

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 613.636 | Formula: C32H30F3N9O
  • H donors: 3 H acceptors: 6 LogP: 4.93 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(c1ccc(c(c1)Nc1ncnc2c1nc(NCc1ccncc1)nc2)C)Nc1cc(CN2CCCC2)cc(c1)C(F)(F)F
  • InChi: 1S/C32H30F3N9O/c1-20-4-5-23(30(45)41-25-13-22(18-44-10-2-3-11-44)12-24(15-25)32(33,34)35)14-26(20)42-29-28-27(39-19-40-29)17-38-31(43-28)37-16-21-6-8-36-9-7-21/h4-9,12-15,17,19H,2-3,10-11,16,18H2,1H3,(H,41,45)(H,37,38,43)(H,39,40,42)
  • InChiKey: YCSBAESIYSCMCW-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 No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus raf serine:threonine 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
Echinococcus multilocularis raf serine:threonine protein kinase Get druggable targets OG5_130459 All targets in OG5_130459
Brugia malayi Raf kinase Get druggable targets OG5_130459 All targets in OG5_130459
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
Loa Loa (eye worm) raf 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
Onchocerca volvulus Protein ultraspiracle homolog 0.0155 0.4064 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0155 0.4064 0.4064
Loa Loa (eye worm) TKL/RAF/RAF protein kinase 0.0148 0.3699 0.3725
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0155 0.4064 0.4281
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0155 0.4064 0.4281
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0155 0.4064 0.4093
Schistosoma mansoni coup transcription factor 0.0155 0.4064 0.4064
Echinococcus multilocularis raf serine:threonine protein kinase 0.0262 1 1
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0155 0.4064 0.4281
Schistosoma mansoni retinoic acid receptor RXR 0.0155 0.4064 0.4064
Loa Loa (eye worm) hypothetical protein 0.0155 0.4064 0.4093
Schistosoma mansoni RAR-like nuclear receptor 0.0155 0.4064 0.4064
Brugia malayi nuclear hormone receptor 0.0155 0.4064 0.4281
Brugia malayi Nuclear hormone receptor-like 1 0.0155 0.4064 0.4281
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0155 0.4064 0.4064
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0155 0.4064 0.4093
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0155 0.4064 0.4064
Loa Loa (eye worm) hypothetical protein 0.0155 0.4064 0.4093
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0155 0.4064 0.4064
Brugia malayi photoreceptor-specific nuclear receptor 0.0155 0.4064 0.4281
Schistosoma mansoni thyroid hormone receptor 0.0155 0.4064 0.4064
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0155 0.4064 0.4064
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0155 0.4064 0.4281
Loa Loa (eye worm) hypothetical protein 0.0155 0.4064 0.4093
Echinococcus granulosus ecdysone induced protein 78C 0.0155 0.4064 0.4064
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0155 0.4064 0.4064
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0155 0.4064 0.5
Loa Loa (eye worm) raf kinase 0.026 0.9929 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0155 0.4064 0.4064
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0155 0.4064 0.4281
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0155 0.4064 0.4093
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0155 0.4064 0.4281
Brugia malayi nuclear receptor NHR-88 0.0155 0.4064 0.4281
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0155 0.4064 0.4064
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0155 0.4064 0.4281
Echinococcus multilocularis ecdysone induced protein 78C 0.0155 0.4064 0.4064
Schistosoma mansoni nuclear hormone receptor 0.0155 0.4064 0.4064
Onchocerca volvulus Bile acid receptor homolog 0.0155 0.4064 0.5
Loa Loa (eye worm) hypothetical protein 0.0155 0.4064 0.4093
Brugia malayi Steroid receptor seven-up type 2 0.0155 0.4064 0.4281
Onchocerca volvulus 0.0155 0.4064 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0155 0.4064 0.4093
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0155 0.4064 0.4281
Schistosoma mansoni thyroid hormone receptor 0.0155 0.4064 0.4064
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0155 0.4064 0.4064
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0155 0.4064 0.4064
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0155 0.4064 0.4093
Loa Loa (eye worm) hypothetical protein 0.0155 0.4064 0.4093
Loa Loa (eye worm) hypothetical protein 0.0155 0.4064 0.4093
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0155 0.4064 0.4281
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0155 0.4064 0.4064
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0155 0.4064 0.4064
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0155 0.4064 0.4093
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0155 0.4064 0.4064
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0155 0.4064 0.4064
Brugia malayi steroid hormone receptor 0.0155 0.4064 0.4281
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0155 0.4064 0.4064
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0155 0.4064 0.4064
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0155 0.4064 0.4064
Echinococcus granulosus FTZ F1 alpha 0.0155 0.4064 0.4064
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0155 0.4064 0.4064
Loa Loa (eye worm) steroid hormone receptor 0.0155 0.4064 0.4093
Schistosoma mansoni serine/threonine protein kinase 0.0262 1 1
Loa Loa (eye worm) hypothetical protein 0.0155 0.4064 0.4093
Echinococcus multilocularis thyroid hormone receptor alpha 0.0155 0.4064 0.4064
Brugia malayi ecdysteroid receptor 0.0155 0.4064 0.4281
Loa Loa (eye worm) hypothetical protein 0.0155 0.4064 0.4093
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0155 0.4064 0.4281
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0155 0.4064 0.4281
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0155 0.4064 0.4281
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0155 0.4064 0.4281
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0155 0.4064 0.4064
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0155 0.4064 0.4093
Brugia malayi Raf kinase 0.0253 0.9493 1
Echinococcus multilocularis FTZ F1 alpha 0.0155 0.4064 0.4064
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0155 0.4064 0.4064

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 2 nM BindingDB_Patents: kinase Assay. The final concentration of DMSO is 5%. 10 µL of the B-Raf (V600E)-kinase solution are pipetted in (containing 0.5 ng B-Raf (V600E)-kinase in 20 mM Tris-HCl pH 7.5, 0.1 mM EDTA, 0.1 mM EGTA, 0.286 mM sodium orthovanadate, 10% glycerol, 1 mg/mL bovine serum albumin, 1 mM dithiothreitol) and the mixture is incubated for 24 h at RT under with shaking. The kinase reaction is started by the addition of 20 µL ATP solution [final concentration: 250 µM ATP, 30 mM Tris-HCl pH 7.5, 0.02% Brij, 0.2 mM sodium orthovanadate, 10 mM magnesium acetate, 0.1 mM EGTA, phosphatase cocktail (Sigma, # P2850, dilution recommended by the manufacturer), 0.1 mM EGTA] and 10 µL MEK1 solution [containing 50 ng biotinylated MEK1 (prepared from purified MEK1 according to standard procedure, e.g. with EZ-Link Sulpho-NHS-LC-Biotin reagent, Pierce, #21335) and carried out for 60 min at RT with constant shaking. ChEMBL. No reference
IC50 (binding) = 2 nM kinase Assay BINDINGDB. 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.