Detailed information for compound 409833

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 590.571 | Formula: C31H26F4N6O2
  • H donors: 3 H acceptors: 3 LogP: 4.83 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCn1c2ccc(cc2c2c1c1CCc3c(c1c1c2CNC1=O)cn(n3)C)NC(=O)Nc1cc(ccc1F)C(F)(F)F
  • InChi: 1S/C31H26F4N6O2/c1-3-10-41-24-9-5-16(37-30(43)38-23-11-15(31(33,34)35)4-7-21(23)32)12-18(24)26-19-13-36-29(42)27(19)25-17(28(26)41)6-8-22-20(25)14-40(2)39-22/h4-5,7,9,11-12,14H,3,6,8,10,13H2,1-2H3,(H,36,42)(H2,37,38,43)
  • InChiKey: CXHWRPKRHUOABU-UHFFFAOYSA-N  


Substructure search Similarity search

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 kinase insert domain receptor Starlite/ChEMBL References
Homo sapiens TEK tyrosine kinase, endothelial Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Loa Loa (eye worm) TK/KIN16 protein kinase Get druggable targets OG5_130320 All targets in OG5_130320
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) hypothetical protein 0.0068 0.332 0.332
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0145 0.7743 1
Onchocerca volvulus Bile acid receptor homolog 0.0145 0.7743 0.739
Loa Loa (eye worm) hypothetical protein 0.0068 0.332 0.332
Echinococcus granulosus FTZ F1 alpha 0.0145 0.7743 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0068 0.332 0.4288
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0145 0.7743 0.7743
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 0.0272 0.0272
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0077 0.3794 0.3794
Loa Loa (eye worm) hypothetical protein 0.0145 0.7743 0.7743
Loa Loa (eye worm) hypothetical protein 0.0068 0.332 0.332
Brugia malayi ecdysone receptor 0.0068 0.332 0.332
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0145 0.7743 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0145 0.7743 0.7743
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0077 0.3794 0.49
Brugia malayi nuclear receptor NHR-67 0.0068 0.332 0.332
Loa Loa (eye worm) hypothetical protein 0.0068 0.332 0.332
Schistosoma mansoni nuclear hormone receptor 0.0145 0.7743 1
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0068 0.332 0.4288
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0145 0.7743 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0068 0.332 0.4288
Loa Loa (eye worm) hypothetical protein 0.0018 0.0399 0.0399
Loa Loa (eye worm) hypothetical protein 0.0145 0.7743 0.7743
Brugia malayi steroid hormone receptor 0.0145 0.7743 0.7743
Brugia malayi nuclear receptor RXR 0.0068 0.332 0.332
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0145 0.7743 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0145 0.7743 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0145 0.7743 0.739
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0145 0.7743 1
Loa Loa (eye worm) hypothetical protein 0.0015 0.0233 0.0233
Loa Loa (eye worm) hypothetical protein 0.0016 0.0272 0.0272
Schistosoma mansoni retinoic acid receptor RXR 0.0145 0.7743 1
Echinococcus granulosus twitchin 0.0014 0.0187 0.0241
Loa Loa (eye worm) hypothetical protein 0.0077 0.3794 0.3794
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0145 0.7743 0.7743
Brugia malayi ecdysteroid receptor 0.0145 0.7743 0.7743
Schistosoma mansoni vesicular amine transporter 0.0011 0.0021 0.0027
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0145 0.7743 0.7743
Brugia malayi photoreceptor-specific nuclear receptor 0.0145 0.7743 0.7743
Loa Loa (eye worm) hypothetical protein 0.0018 0.0399 0.0399
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0145 0.7743 0.7743
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0145 0.7743 0.7743
Loa Loa (eye worm) hypothetical protein 0.0011 0.0021 0.0021
Loa Loa (eye worm) hypothetical protein 0.0068 0.332 0.332
Brugia malayi conserved hypotetical protein 0.0068 0.332 0.332
Loa Loa (eye worm) hypothetical protein 0.0016 0.0272 0.0272
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0145 0.7743 1
Loa Loa (eye worm) hypothetical protein 0.0145 0.7743 0.7743
Loa Loa (eye worm) hypothetical protein 0.0145 0.7743 0.7743
Schistosoma mansoni nuclear hormone receptor 0.0068 0.332 0.4288
Schistosoma mansoni nephrin 0.0018 0.0438 0.0565
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0145 0.7743 1
Schistosoma mansoni Neurotrimin precursor (hNT) 0.0011 0.0021 0.0027
Loa Loa (eye worm) hypothetical protein 0.0077 0.3794 0.3794
Loa Loa (eye worm) nuclear receptor NHR-67 0.0068 0.332 0.332
Brugia malayi Nuclear hormone receptor-like 1 0.0077 0.3794 0.3794
Brugia malayi nuclear hormone receptor 0.0145 0.7743 0.7743
Loa Loa (eye worm) nuclear hormone receptor 0.0068 0.332 0.332
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0145 0.7743 1
Loa Loa (eye worm) hypothetical protein 0.0068 0.332 0.332
Onchocerca volvulus Protein ultraspiracle homolog 0.0145 0.7743 0.739
Loa Loa (eye worm) hypothetical protein 0.0145 0.7743 0.7743
Echinococcus granulosus Nuclear hormone receptor HR96 0.0068 0.332 0.4288
Echinococcus granulosus ecdysone induced protein 78C 0.0145 0.7743 1
Schistosoma mansoni thyroid hormone receptor 0.0145 0.7743 1
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0077 0.3794 0.49
Echinococcus multilocularis FTZ F1 alpha 0.0145 0.7743 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0145 0.7743 0.7743
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0145 0.7743 0.7743
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0145 0.7743 1
Brugia malayi nuclear receptor NHR-88 0.0068 0.332 0.332
Echinococcus multilocularis Immunoglobulin 0.0011 0.0021 0.0027
Echinococcus granulosus neuroglian 0.0014 0.0187 0.0241
Brugia malayi Nuclear hormone receptor-like 1 0.0077 0.3794 0.3794
Loa Loa (eye worm) hypothetical protein 0.0068 0.332 0.332
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0145 0.7743 1
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0068 0.332 0.4288
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0145 0.7743 0.7743
Echinococcus granulosus Immunoglobulin 0.0011 0.0021 0.0027
Loa Loa (eye worm) hypothetical protein 0.0145 0.7743 0.7743
Brugia malayi nuclear hormone receptor family member odr-7 0.0068 0.332 0.332
Echinococcus granulosus Nuclear hormone receptor HR96 0.0068 0.332 0.4288
Schistosoma mansoni nuclear receptor nhr-48 0.0068 0.332 0.4288
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0068 0.332 0.4288
Loa Loa (eye worm) hypothetical protein 0.0068 0.332 0.332
Echinococcus multilocularis ecdysone induced protein 78C 0.0145 0.7743 1
Schistosoma mansoni nuclear receptor 0.0068 0.332 0.4288
Schistosoma mansoni zinc finger protein 0.0068 0.332 0.4288
Brugia malayi orphan nuclear receptor NR2E1 0.0068 0.332 0.332
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0145 0.7743 1
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0077 0.3794 0.49
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0145 0.7743 0.7743
Schistosoma mansoni thyroid hormone receptor 0.0145 0.7743 1
Schistosoma mansoni nuclear hormone receptor 0.0068 0.332 0.4288
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0145 0.7743 0.7743
Echinococcus multilocularis neuroglian 0.0014 0.0187 0.0241
Loa Loa (eye worm) hypothetical protein 0.0068 0.332 0.332
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0145 0.7743 0.7743
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0145 0.7743 0.7743
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0145 0.7743 0.7743
Loa Loa (eye worm) hypothetical protein 0.0077 0.3794 0.3794
Echinococcus multilocularis basement membrane specific heparan sulfate 0.0011 0.0021 0.0027
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0068 0.332 0.4288
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.0233 0.0301
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0068 0.332 0.4288
Loa Loa (eye worm) hypothetical protein 0.0077 0.3794 0.3794
Brugia malayi hypothetical protein 0.0077 0.3794 0.3794
Brugia malayi hypothetical protein 0.0068 0.332 0.332
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0145 0.7743 1
Echinococcus granulosus defective proboscis extension response 0.0011 0.0021 0.0027
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0145 0.7743 0.7743
Loa Loa (eye worm) hypothetical protein 0.0077 0.3794 0.3794
Echinococcus granulosus thyroid hormone receptor alpha 0.0068 0.332 0.4288
Brugia malayi Fibronectin type III domain containing protein 0.0016 0.0272 0.0272
Brugia malayi Nuclear hormone receptor-like 1 0.0145 0.7743 0.7743
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0145 0.7743 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0145 0.7743 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0145 0.7743 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0145 0.7743 0.7743
Schistosoma mansoni defective proboscis extension response (dpr)-related 0.0011 0.0021 0.0027
Brugia malayi nuclear hormone receptor family member nhr-6 0.0068 0.332 0.332
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0145 0.7743 0.7743
Brugia malayi Steroid receptor seven-up type 2 0.0145 0.7743 0.7743
Schistosoma mansoni nuclear receptor 0.0068 0.332 0.4288
Echinococcus multilocularis nuclear receptor nhr 48 0.0068 0.332 0.4288
Loa Loa (eye worm) hypothetical protein 0.0145 0.7743 0.7743
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0145 0.7743 0.7743
Loa Loa (eye worm) hypothetical protein 0.0145 0.7743 0.7743
Loa Loa (eye worm) hypothetical protein 0.0068 0.332 0.332
Brugia malayi hypothetical protein 0.0016 0.0272 0.0272
Loa Loa (eye worm) steroid hormone receptor 0.0145 0.7743 0.7743
Brugia malayi nuclear receptor NHR-88 0.0145 0.7743 0.7743
Echinococcus multilocularis Immunoglobulin 0.0011 0.0021 0.0027
Loa Loa (eye worm) hypothetical protein 0.0016 0.0272 0.0272
Loa Loa (eye worm) hypothetical protein 0.0011 0.0021 0.0021
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0068 0.332 0.4288
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0068 0.332 0.4288
Echinococcus granulosus roundabout 2 0.0022 0.065 0.0839
Loa Loa (eye worm) hypothetical protein 0.0068 0.332 0.332
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0145 0.7743 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0145 0.7743 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0077 0.3794 0.49
Schistosoma mansoni cell adhesion molecule 0.0019 0.0484 0.0625
Loa Loa (eye worm) DR-78 0.0068 0.332 0.332
Loa Loa (eye worm) hypothetical protein 0.0068 0.332 0.332
Onchocerca volvulus Tyrosine kinase homolog 0.0172 0.9305 1
Onchocerca volvulus 0.0145 0.7743 0.739
Loa Loa (eye worm) hypothetical protein 0.0068 0.332 0.332
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0145 0.7743 0.7743
Brugia malayi hypothetical protein 0.0068 0.332 0.332
Onchocerca volvulus 0.0167 0.9006 0.9501
Echinococcus granulosus nuclear receptor nhr 48 0.0068 0.332 0.4288
Brugia malayi nuclear hormone receptor 0.0068 0.332 0.332
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0184 1 1
Brugia malayi tailless protein 0.0068 0.332 0.332
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0068 0.332 0.332
Schistosoma mansoni RAR-like nuclear receptor 0.0145 0.7743 1
Brugia malayi Nuclear hormone receptor E75 0.0068 0.332 0.332
Echinococcus multilocularis roundabout 2 0.0022 0.065 0.0839
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0145 0.7743 0.7743
Brugia malayi Nuclear hormone receptor E75 0.0068 0.332 0.332
Brugia malayi nuclear receptor RXR 0.0077 0.3794 0.3794
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0145 0.7743 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.0021 0.0021
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0068 0.332 0.332
Schistosoma mansoni steroid hormone receptor ad4bp 0.0145 0.7743 1
Schistosoma mansoni coup transcription factor 0.0145 0.7743 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0145 0.7743 1
Brugia malayi hypothetical protein 0.0077 0.3794 0.3794

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) 0 Activity at VEGFR2 by autophosphorylation assay relative to control ChEMBL. 16890434
IC50 (binding) = 4 nM Inhibition of Tie2 ChEMBL. 16890434
IC50 (binding) = 4 nM Inhibition of Tie2 ChEMBL. 16890434
IC50 (binding) = 159 nM Inhibition of VEGFR2 ChEMBL. 16890434
IC50 (binding) = 159 nM Inhibition of VEGFR2 ChEMBL. 16890434

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.

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