Detailed information for compound 1961644
Basic information
Technical information
- Name: Unnamed compound
- MW: 550.578 | Formula: C28H29F3N8O
-
H donors: 2
H acceptors: 5
LogP: 4.65
Rotable bonds: 9
Rule of 5 violations (Lipinski): 2 - SMILES: CN(c1ncc2c(n1)c(ncn2)Nc1cc(ccc1C)C(=O)Nc1cc(CN2CCCC2)cc(c1)C(F)(F)F)C
- InChi: 1S/C28H29F3N8O/c1-17-6-7-19(12-22(17)36-25-24-23(33-16-34-25)14-32-27(37-24)38(2)3)26(40)35-21-11-18(15-39-8-4-5-9-39)10-20(13-21)28(29,30)31/h6-7,10-14,16H,4-5,8-9,15H2,1-3H3,(H,35,40)(H,33,34,36)
- InChiKey: VBNBODOFWOSZTI-UHFFFAOYSA-N
Network
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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 multilocularis | raf 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 mansoni | 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 |
| 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 |
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 |
|---|---|---|---|---|
| Brugia malayi | nuclear receptor subfamily 1, group D, member 1, putative | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0126 | 0.4146 | 0.4146 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0267 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor HR96 | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.4146 | 0.4146 |
| Brugia malayi | orphan nuclear receptor NR2E1 | 0.0126 | 0.4146 | 0.4146 |
| Echinococcus granulosus | Nuclear hormone receptor HR96 | 0.0126 | 0.4146 | 0.4146 |
| Schistosoma mansoni | nuclear receptor | 0.0126 | 0.4146 | 0.4146 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.0267 | 1 | 1 |
| Brugia malayi | tailless protein | 0.0126 | 0.4146 | 0.4146 |
| Brugia malayi | nuclear receptor RXR | 0.0126 | 0.4146 | 0.4146 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.0267 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.0267 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0262 | 0.9766 | 0.9766 |
| Brugia malayi | hypothetical protein | 0.0141 | 0.4773 | 0.4773 |
| Onchocerca volvulus | Nuclear receptor subfamily 6 group A member 1 homolog | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.0267 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0126 | 0.4146 | 0.4146 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.4146 | 0.4146 |
| Brugia malayi | hypothetical protein | 0.0126 | 0.4146 | 0.4146 |
| Echinococcus granulosus | thyroid hormone receptor alpha | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | nuclear receptor NHR-67 | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.4146 | 0.4146 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | raf serine:threonine protein kinase | 0.0262 | 0.9766 | 0.9766 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.0267 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.0267 | 1 | 1 |
| Brugia malayi | ecdysone receptor | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 4 group A | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | hypothetical protein | 0.0141 | 0.4773 | 0.4773 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0267 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0126 | 0.4146 | 0.4146 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0141 | 0.4773 | 0.4773 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.0141 | 0.4773 | 0.4773 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.0267 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor | 0.0126 | 0.4146 | 0.4146 |
| Brugia malayi | nuclear hormone receptor family member odr-7 | 0.0126 | 0.4146 | 0.4146 |
| Brugia malayi | nuclear hormone receptor | 0.0126 | 0.4146 | 0.4146 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.4146 | 0.4146 |
| Brugia malayi | nuclear hormone receptor | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.0267 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.0267 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor superfamily protein-related | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | nuclear receptor nhr-7B | 0.0126 | 0.4146 | 0.4146 |
| Brugia malayi | Raf kinase | 0.0253 | 0.9388 | 0.9388 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.0267 | 1 | 1 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.0267 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.0267 | 1 | 1 |
| Brugia malayi | Calcitonin receptor-like protein seb-1 | 0.0029 | 0.0123 | 0.0123 |
| Echinococcus granulosus | raf serine:threonine protein kinase | 0.0262 | 0.9766 | 0.9766 |
| Schistosoma mansoni | coup transcription factor | 0.0267 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.0141 | 0.4773 | 0.4773 |
| Loa Loa (eye worm) | nuclear hormone receptor | 0.0126 | 0.4146 | 0.4146 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.4146 | 0.4146 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.0126 | 0.4146 | 0.4146 |
| Onchocerca volvulus | 0.0126 | 0.4146 | 0.4146 | |
| Loa Loa (eye worm) | pigment dispersing factor receptor c | 0.0029 | 0.0123 | 0.0123 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.0267 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor family member nhr-6 | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | DR-78 | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.4146 | 0.4146 |
| Echinococcus granulosus | nuclear receptor nhr 48 | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | hypothetical protein | 0.0141 | 0.4773 | 0.4773 |
| Onchocerca volvulus | Nuclear receptor subfamily 6 group A member 1 homolog | 0.0126 | 0.4146 | 0.4146 |
| Schistosoma mansoni | nuclear receptor nhr-48 | 0.0126 | 0.4146 | 0.4146 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0267 | 1 | 1 |
| Brugia malayi | nuclear receptor RXR | 0.0141 | 0.4773 | 0.4773 |
| Brugia malayi | nuclear receptor NHR-67 | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.0267 | 1 | 1 |
| Schistosoma mansoni | hepatocyte nuclear factor 4-alpha (hnf-4-alpha) | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | hypothetical protein | 0.0141 | 0.4773 | 0.4773 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.4146 | 0.4146 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.0267 | 1 | 1 |
| Brugia malayi | Corticotropin releasing factor receptor 2 precursor, putative | 0.0029 | 0.0123 | 0.0123 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.0141 | 0.4773 | 0.4773 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.0267 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor HR96 | 0.0126 | 0.4146 | 0.4146 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0141 | 0.4773 | 0.4773 |
| Loa Loa (eye worm) | TKL/RAF/RAF protein kinase | 0.0148 | 0.5069 | 0.5069 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.0267 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.0267 | 1 | 1 |
| Onchocerca volvulus | 0.0126 | 0.4146 | 0.4146 | |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.0267 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.0267 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0141 | 0.4773 | 0.4773 |
| Echinococcus multilocularis | nuclear receptor nhr 48 | 0.0126 | 0.4146 | 0.4146 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.0267 | 1 | 1 |
| Brugia malayi | conserved hypotetical protein | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.0267 | 1 | 1 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.0267 | 1 | 1 |
| Echinococcus granulosus | Nuclear hormone receptor HR96 | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.0267 | 1 | 1 |
| Onchocerca volvulus | 0.0267 | 1 | 1 | |
| Brugia malayi | hypothetical protein | 0.0126 | 0.4146 | 0.4146 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor E75 | 0.0126 | 0.4146 | 0.4146 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.0141 | 0.4773 | 0.4773 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.4146 | 0.4146 |
| Schistosoma mansoni | nuclear hormone receptor | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.4146 | 0.4146 |
| Loa Loa (eye worm) | hypothetical protein | 0.0267 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.0267 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | raf kinase | 0.026 | 0.9713 | 0.9713 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.0267 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.0267 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.0267 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.0267 | 1 | 1 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.0267 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.0267 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.0141 | 0.4773 | 0.4773 |
| Loa Loa (eye worm) | hypothetical protein | 0.0029 | 0.0123 | 0.0123 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.0267 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor subfamily 4 group A | 0.0126 | 0.4146 | 0.4146 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.0267 | 1 | 1 |
| Schistosoma mansoni | zinc finger protein | 0.0126 | 0.4146 | 0.4146 |
| Echinococcus multilocularis | retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha | 0.0126 | 0.4146 | 0.4146 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0126 | 0.4146 | 0.4146 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.0267 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0141 | 0.4773 | 0.4773 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.0141 | 0.4773 | 0.4773 |
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.
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
- ChEMBL: CHEMBL3694177
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.