Detailed information for compound 1654489

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 515.532 | Formula: C29H26FN3O5
  • H donors: 1 H acceptors: 3 LogP: 4.23 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1cc2c(ccnc2cc1OC)Oc1ccc(cc1F)NC(=O)C1CCN(C1=O)Cc1ccccc1
  • InChi: 1S/C29H26FN3O5/c1-36-26-15-21-23(16-27(26)37-2)31-12-10-24(21)38-25-9-8-19(14-22(25)30)32-28(34)20-11-13-33(29(20)35)17-18-6-4-3-5-7-18/h3-10,12,14-16,20H,11,13,17H2,1-2H3,(H,32,34)
  • InChiKey: FAFVLTUTYIQUIY-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 MET proto-oncogene, receptor tyrosine kinase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.042 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0005 0.0143 0.5
Loa Loa (eye worm) hypothetical protein 0.0012 0.1452 0.0947
Loa Loa (eye worm) hypothetical protein 0.0025 0.3713 0.443
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.042 0.5
Onchocerca volvulus 0.0021 0.3015 0.6232
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.042 0.5
Entamoeba histolytica tyrosin kinase, putative 0.0005 0.0143 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.5
Loa Loa (eye worm) CXXC zinc finger family protein 0.0028 0.4331 0.5383
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.7328 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.7328 0.7328
Echinococcus granulosus semaphorin 1A 0.0009 0.0837 0.0451
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0045 0.7328 1
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0839 0.0003
Brugia malayi CXXC zinc finger family protein 0.0028 0.4331 0.5396
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.5
Brugia malayi hypothetical protein 0.0016 0.214 0.2029
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.042 0.5
Schistosoma mansoni cpg binding protein 0.003 0.4619 0.4619
Schistosoma mansoni plexin 0.0021 0.3015 0.3015
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.5
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0007 0.0531 0.0531
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.042 0.5
Schistosoma mansoni hypothetical protein 0.0009 0.0837 0.0837
Brugia malayi hypothetical protein 0.0025 0.3713 0.4445
Echinococcus multilocularis cpg binding protein 0.003 0.4619 0.6015
Brugia malayi Sema domain containing protein 0.0009 0.0837 0.0028
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.5
Brugia malayi hypothetical protein 0.0009 0.0837 0.0028
Echinococcus multilocularis semaphorin 5B 0.0009 0.0837 0.0451
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0.7328 1
Echinococcus granulosus semaphorin 5B 0.0009 0.0837 0.0451
Schistosoma mansoni hypothetical protein 0.0011 0.1265 0.1265
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.3713 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.5
Brugia malayi plexin A 0.0025 0.3699 0.4425
Schistosoma mansoni cpg binding protein 0.003 0.4619 0.4619
Schistosoma mansoni hypothetical protein 0.0009 0.0837 0.0837
Brugia malayi Plexin repeat family protein 0.0021 0.3015 0.3373
Trichomonas vaginalis helicase, putative 0.0006 0.042 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.7328 0.7328
Brugia malayi Sema domain containing protein 0.0009 0.0837 0.0028
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.7328 1
Toxoplasma gondii histone lysine methyltransferase SET1 0.0053 0.8854 1
Schistosoma mansoni plexin 0.0012 0.1452 0.1452
Echinococcus multilocularis hypothetical protein 0.0009 0.0837 0.0451
Trichomonas vaginalis chromodomain-helicase-DNA-binding protein, putative 0.0006 0.042 0.5
Echinococcus granulosus plexin a4 0.0025 0.3699 0.4661
Schistosoma mansoni hypothetical protein 0.0012 0.1452 0.1452
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0839 0.0453
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0045 0.7328 0.7328
Schistosoma mansoni cpg binding protein 0.0028 0.4331 0.4331
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.042 0.5
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.1265 0.108
Echinococcus granulosus cpg binding protein 0.003 0.4619 0.6015
Loa Loa (eye worm) hypothetical protein 0.0021 0.3015 0.3354
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.3713 0.5
Leishmania major hypothetical protein, conserved 0.0025 0.3713 0.5
Onchocerca volvulus 0.0028 0.4331 1
Echinococcus multilocularis plexin a4 0.0025 0.3699 0.4661
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0839 0.0453
Brugia malayi hypothetical protein 0.0009 0.0837 0.0028
Loa Loa (eye worm) plexin A 0.0025 0.3699 0.4409
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.3713 0.5
Trichomonas vaginalis chromodomain helicase DNA binding protein, putative 0.0006 0.042 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0045 0.7328 1
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0006 0.042 0.5
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.3713 0.5
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.3713 0.5
Schistosoma mansoni semaphorin 5-related 0.0009 0.0837 0.0837
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.3713 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0045 0.7328 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.1265 0.108

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1111 nM Inhibition of HGF-mediated c-met autophosphorylation in serum-starved human PC3 cells after 1 hr by electrochemiluminescent immunoassay ChEMBL. 22320343
Ki (binding) = 60.2 nM Inhibition of recombinant c-met-mediated gastrin phosphorylation by HTRF assay ChEMBL. 22320343

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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