Detailed information for compound 1652779

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 528.531 | Formula: C29H25FN4O5
  • H donors: 2 H acceptors: 4 LogP: 4.22 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: OCCn1c(C)c(c(=O)n1c1ccccc1)C(=O)Nc1ccc(c(c1)F)Oc1ccnc2c1ccc(c2)OC
  • InChi: 1S/C29H25FN4O5/c1-18-27(29(37)34(33(18)14-15-35)20-6-4-3-5-7-20)28(36)32-19-8-11-26(23(30)16-19)39-25-12-13-31-24-17-21(38-2)9-10-22(24)25/h3-13,16-17,35H,14-15H2,1-2H3,(H,32,36)
  • InChiKey: VCMSULGORSGFSP-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 insulin-like growth factor 1 receptor Starlite/ChEMBL References
Homo sapiens kinase insert domain receptor Starlite/ChEMBL References
Homo sapiens MET proto-oncogene, receptor tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857
Onchocerca volvulus Get druggable targets OG5_130320 All targets in OG5_130320
Echinococcus multilocularis insulin growth factor 1 receptor beta Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Onchocerca volvulus Tyrosine kinase homolog Get druggable targets OG5_130320 All targets in OG5_130320
Brugia malayi Protein kinase domain containing protein Get druggable targets OG5_129857 All targets in OG5_129857
Brugia malayi Immunoglobulin I-set domain containing protein Get druggable targets OG5_130320 All targets in OG5_130320
Loa Loa (eye worm) TK/INSR protein kinase Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum IPR008957,Fibronectin, type III-like fold,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum ko:K04527 insulin receptor, putative Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus multilocularis insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma mansoni tyrosine kinase Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum ko:K08252 receptor protein-tyrosine kinase [EC2.7.10.1], putative Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum IPR000494,EGF receptor, L domain,domain-containing Get druggable targets OG5_129857 All targets in OG5_129857
Echinococcus granulosus insulin receptor Get druggable targets OG5_129857 All targets in OG5_129857
Schistosoma japonicum Insulin-like peptide receptor precursor, putative Get druggable targets OG5_129857 All targets in OG5_129857
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 0.0021 0.0256 0.0226
Echinococcus granulosus epidermal growth factor receptor 0.0074 0.2266 0.2266
Loa Loa (eye worm) TK/KIN16 protein kinase 0.0185 0.6464 0.6453
Echinococcus granulosus Bcl 2 ous antagonist:killer 0.0278 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0074 0.2266 0.2266
Loa Loa (eye worm) plexin A 0.0025 0.04 0.0371
Schistosoma mansoni tyrosine kinase 0.0071 0.2141 0.2141
Schistosoma mansoni tyrosine kinase 0.0074 0.2266 0.2266
Echinococcus multilocularis Bcl 2 ous antagonist:killer 0.0278 1 1
Schistosoma mansoni hypothetical protein 0.0278 1 1
Schistosoma mansoni tyrosine kinase 0.016 0.5529 0.5529
Schistosoma mansoni tyrosine kinase 0.0074 0.2266 0.2266
Schistosoma mansoni tyrosine kinase 0.0071 0.2141 0.2141
Echinococcus granulosus insulin receptor 0.016 0.5529 0.5529
Onchocerca volvulus Tyrosine kinase homolog 0.0173 0.6009 1
Schistosoma mansoni cell adhesion molecule 0.0015 0.003 0.003
Echinococcus multilocularis EGFP:Bcl2 fusion protein 0.0278 1 1
Brugia malayi Furin-like cysteine rich region family protein 0.0074 0.2266 0.2063
Schistosoma mansoni tyrosine kinase 0.016 0.5529 0.5529
Loa Loa (eye worm) TK/INSR protein kinase 0.016 0.5529 0.5516
Brugia malayi Protein kinase domain containing protein 0.009 0.2855 0.2667
Echinococcus multilocularis 0.0021 0.0248 0.0248
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0074 0.2266 0.2266
Echinococcus multilocularis roundabout 2 0.0018 0.0139 0.0139
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.016 0.5529 0.5529
Schistosoma mansoni bcl-2 homologous antagonist/killer (bak) 0.0278 1 1
Echinococcus multilocularis plexin a4 0.0025 0.04 0.04
Echinococcus multilocularis epidermal growth factor receptor 0.0074 0.2266 0.2266
Schistosoma mansoni hypothetical protein 0.0278 1 1
Onchocerca volvulus 0.0167 0.5775 0.9593
Schistosoma mansoni tyrosine kinase 0.0071 0.2141 0.2141
Brugia malayi Protein kinase domain containing protein 0.016 0.5529 0.5412
Echinococcus granulosus EGFP:Bcl2 fusion protein 0.0278 1 1
Brugia malayi Immunoglobulin I-set domain containing protein 0.0185 0.6464 0.6371
Schistosoma mansoni apoptosis regulator bax 0.0278 1 1
Loa Loa (eye worm) apoptosis regulator protein 0.0278 1 1
Echinococcus multilocularis insulin receptor 0.016 0.5529 0.5529
Loa Loa (eye worm) hypothetical protein 0.0086 0.2729 0.2707
Echinococcus granulosus epidermal growth factor receptor 0.0074 0.2266 0.2266
Loa Loa (eye worm) TK/EGFR protein kinase 0.0074 0.2266 0.2243
Echinococcus granulosus roundabout 2 0.0018 0.0139 0.0139
Schistosoma mansoni hypothetical protein 0.0278 1 1
Brugia malayi plexin A 0.0025 0.04 0.0148
Echinococcus granulosus neurotracting:lsamp:neurotrimin:obcam 0.0015 0.003 0.003
Echinococcus granulosus plexin a4 0.0025 0.04 0.04
Loa Loa (eye worm) hypothetical protein 0.0278 1 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0139 0.0109
Echinococcus granulosus insulin growth factor 1 receptor beta 0.016 0.5529 0.5529
Loa Loa (eye worm) hypothetical protein 0.0018 0.0139 0.0109
Schistosoma mansoni tyrosine kinase 0.0074 0.2266 0.2266
Schistosoma mansoni plexin 0.0021 0.0256 0.0256

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 47.5 nM Inhibition of HGF-mediated c-Met autophosphorylation in human PC3 cells after 10 mins by quantitative electrochemiluminescent immunoassay ChEMBL. 22320327
Ki (binding) = 1.4 nM Inhibition of c-Met by HTRF assay ChEMBL. 22320327
Ki (binding) = 191 nM Inhibition of VEGFR2 by HTRF assay ChEMBL. 22320327
Ki (binding) = 864 nM Inhibition of IGF1R by HTRF assay ChEMBL. 22320327

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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