Detailed information for compound 346829

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 502.51 | Formula: C25H28F2N4O5
  • H donors: 1 H acceptors: 4 LogP: 2.68 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: FCC(OC1=CC(=O)C(=Nc2ncnc3c2cc(OC)c(c3)OCC2CCN(CC2)C)C=C1O)CF
  • InChi: 1S/C25H28F2N4O5/c1-31-5-3-15(4-6-31)13-35-24-9-18-17(7-23(24)34-2)25(29-14-28-18)30-19-8-21(33)22(10-20(19)32)36-16(11-26)12-27/h7-10,14-16,33H,3-6,11-13H2,1-2H3/b30-19-
  • InChiKey: WQENJLCOJOUOKS-FSGOGVSDSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

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 histone deacetylase, putative 0.0668 0.1486 1
Trypanosoma cruzi histone deacetylase, putative 0.0631 0.1399 0.9404
Loa Loa (eye worm) histone deacetylase 11 0.0275 0.0562 0.3781
Echinococcus multilocularis histone deacetylase 1 0.0668 0.1486 1
Trypanosoma cruzi histone deacetylase, putative 0.0275 0.0562 0.365
Trypanosoma cruzi histone deacetylase, putative 0.0275 0.0562 0.365
Schistosoma mansoni histone deacetylase 4 5 0.0631 0.1399 0.9417
Schistosoma mansoni histone deacetylase 0.0668 0.1486 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0668 0.1486 1
Echinococcus multilocularis histone deacetylase 8 0.0275 0.0562 0.3781
Brugia malayi histone deacetylase 1 (HD1) 0.0668 0.1486 1
Trypanosoma brucei histone deacetylase 4 0.0631 0.1399 0.9404
Brugia malayi Histone deacetylase 1 0.0668 0.1486 1
Toxoplasma gondii histone deacetylase HDAC3 0.0668 0.1486 1
Trichomonas vaginalis UDP-glucose 4-epimerase, putative 0.0054 0.0045 0.0098
Echinococcus multilocularis histone deacetylase 0.0631 0.1399 0.9417
Leishmania major histone deacetylase, putative 0.0668 0.1486 1
Schistosoma mansoni histone deacetylase hda2 0.065 0.1443 0.9714
Trypanosoma brucei histone deacetylase, putative 0.0631 0.1399 0.9404
Brugia malayi Uncharacterized LmbE-like protein, COG2120 containing protein 0.0048 0.0031 0.0206
Schistosoma mansoni disco-interacting protein 2 (dip2) 0.0041 0.0012 0.0083
Toxoplasma gondii histone deacetylase HDAC4 0.0275 0.0562 0.365
Toxoplasma gondii histone deacetylase HDAC5 0.0275 0.0562 0.365
Echinococcus granulosus N acetylglucosaminyl phosphatidylinositol 0.0048 0.0031 0.0206
Trypanosoma brucei histone deacetylase 1 0.0668 0.1486 1
Plasmodium falciparum histone deacetylase 1 0.0668 0.1486 1
Echinococcus multilocularis N acetylglucosaminyl phosphatidylinositol 0.0048 0.0031 0.0206
Trichomonas vaginalis histone deacetylase, putative 0.0668 0.1486 1
Trichomonas vaginalis histone deacetylase, putative 0.0668 0.1486 1
Trichomonas vaginalis histone deacetylase, putative 0.0668 0.1486 1
Brugia malayi UDP galactose 4'-epimerase 0.0054 0.0045 0.0302
Loa Loa (eye worm) hypothetical protein 0.0668 0.1486 1
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0089 0.0126 0.0657
Mycobacterium tuberculosis Mycothiol conjugate amidase Mca (mycothiol S-conjugate amidase) 0.4248 0.9887 1
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0054 0.0045 0.0098
Toxoplasma gondii histone deacetylase HDAC1 0.0631 0.1399 0.9404
Schistosoma mansoni histone deacetylase 4 5 0.0631 0.1399 0.9417
Trypanosoma cruzi histone deacetylase, putative 0.0631 0.1399 0.9404
Brugia malayi histone deacetylase 11 0.0275 0.0562 0.3781
Trichomonas vaginalis histone deacetylase, putative 0.0668 0.1486 1
Loa Loa (eye worm) phosphatidylinositol glycan anchor biosynthesis protein 0.0048 0.0031 0.0206
Mycobacterium ulcerans mycothiol conjugate amidase Mca 0.4296 1 1
Loa Loa (eye worm) UDP galactose 4'-epimerase 0.0054 0.0045 0.0302
Schistosoma mansoni histone deacetylase 0.0668 0.1486 1
Echinococcus multilocularis histone deacetylase 7 0.0631 0.1399 0.9417
Plasmodium vivax histone deacetylase, putative 0.0275 0.0562 0.365
Plasmodium falciparum histone deacetylase, putative 0.0631 0.1399 0.9404
Onchocerca volvulus 0.0041 0.0012 0.0221
Entamoeba histolytica UDP-glucose 4-epimerase, putative 0.0054 0.0045 0.0098
Leishmania major histone deacetylase, putative 0.0631 0.1399 0.9404
Brugia malayi Histone deacetylase family protein 0.0631 0.1399 0.9417
Echinococcus granulosus histone deacetylase 6 0.0631 0.1399 0.9417
Echinococcus granulosus histone deacetylase 7 0.0631 0.1399 0.9417
Trypanosoma cruzi histone deacetylase 1, putative 0.0668 0.1486 1
Trypanosoma cruzi UDP-galactose 4-epimerase, putative 0.0054 0.0045 0.0098
Echinococcus granulosus histone deacetylase 1 0.0668 0.1486 1
Echinococcus multilocularis histone deacetylase 6 0.0631 0.1399 0.9417
Echinococcus multilocularis histone deacetylase 3 0.0668 0.1486 1
Leishmania major udp-glc 4-epimerase, putative 0.0052 0.004 0.0067
Giardia lamblia Histone deacetylase 0.0668 0.1486 1
Schistosoma mansoni histone deacetylase hda2 0.0275 0.0562 0.3781
Echinococcus granulosus histone deacetylase 0.0631 0.1399 0.9417
Loa Loa (eye worm) hypothetical protein 0.0275 0.0562 0.3781
Plasmodium vivax histone deacetylase 1, putative 0.0668 0.1486 1
Echinococcus granulosus histone deacetylase 3 0.0668 0.1486 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0668 0.1486 1
Toxoplasma gondii UDP-glucose 4-epimerase 0.0054 0.0045 0.0098
Loa Loa (eye worm) histone deacetylase 7A 0.0631 0.1399 0.9417
Loa Loa (eye worm) histone deacetylase 1 0.0668 0.1486 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0668 0.1486 1
Brugia malayi histone deacetylase 3 (HD3) 0.0668 0.1486 1
Trichomonas vaginalis histone deacetylase, putative 0.0668 0.1486 1
Trypanosoma cruzi UDP-galactose 4-epimerase 0.0054 0.0045 0.0098
Trypanosoma cruzi histone deacetylase, putative 0.0631 0.1399 0.9404
Trypanosoma brucei UDP-galactose 4-epimerase 0.0052 0.004 0.0067
Loa Loa (eye worm) hypothetical protein 0.0357 0.0755 0.5079
Loa Loa (eye worm) histone deacetylase 0.0631 0.1399 0.9417
Echinococcus granulosus UDP glucose 4 epimerase 0.0054 0.0045 0.0302
Entamoeba histolytica histone deacetylase, putative 0.0668 0.1486 1
Echinococcus multilocularis histone deacetylase 6 0.0631 0.1399 0.9417
Brugia malayi Disco-interacting protein 2 homolog 0.0041 0.0012 0.0083
Schistosoma mansoni N-acetylglucosaminyl-phosphatidylinositol de-n-acetylase 0.0048 0.0031 0.0206
Echinococcus granulosus histone deacetylase 6 0.065 0.1443 0.9714
Plasmodium falciparum histone deacetylase 2 0.0631 0.1399 0.9404
Giardia lamblia UDP-glucose 4-epimerase 0.0052 0.004 0.0067
Loa Loa (eye worm) hypothetical protein 0.0376 0.0799 0.5376
Plasmodium vivax histone deacetylase, putative 0.0631 0.1399 0.9404
Echinococcus granulosus disco interacting protein 2 0.0041 0.0012 0.0083
Loa Loa (eye worm) histone deacetylase 3 0.0668 0.1486 1
Toxoplasma gondii hypothetical protein 0.0089 0.0126 0.0657
Echinococcus granulosus histone deacetylase 8 0.0275 0.0562 0.3781
Toxoplasma gondii histone deacetylase HDAC2 0.0668 0.1486 1
Leishmania major histone deacetylase, putative 0.0631 0.1399 0.9404
Trypanosoma brucei histone deacetylase 2 0.0275 0.0562 0.365
Trichomonas vaginalis NAD dependent epimerase/dehydratase, putative 0.0054 0.0045 0.0098
Leishmania major histone deacetylase, putative 0.0668 0.1486 1
Plasmodium vivax histone deacetylase 2, putative 0.0631 0.1399 0.9404
Echinococcus multilocularis UDP glucose 4 epimerase 0.0054 0.0045 0.0302
Schistosoma mansoni UDP-glucose 4-epimerase 0.0054 0.0045 0.0302
Loa Loa (eye worm) hypothetical protein 0.0041 0.0012 0.0083
Echinococcus multilocularis histone deacetylase 6 0.065 0.1443 0.9714
Echinococcus granulosus histone deacetylase 6 0.0631 0.1399 0.9417
Schistosoma mansoni histone deacetylase 1 2 3 0.0275 0.0562 0.3781
Echinococcus multilocularis disco interacting protein 2 0.0041 0.0012 0.0083
Onchocerca volvulus Histone deacetylase 10 homolog 0.0275 0.0562 1
Brugia malayi Histone deacetylase family protein 0.0631 0.1399 0.9417
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0668 0.1486 1
Trypanosoma brucei histone deacetylase 3 0.0631 0.1399 0.9404

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 3.7 nM Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 5% mouse plasma ChEMBL. 16302797
IC50 (binding) = 5.1 nM Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP ChEMBL. 16302797
IC50 (binding) = 6.9 nM Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 10 uM ATP and in presence of 100 uM glutathione ChEMBL. 16302797
IC50 (binding) = 11.2 nM Inhibition of poly(Glu4-Tyr)peptide phosphorylation by recombinant VEGFR2 at 1 mm ATP ChEMBL. 16302797
IC50 (binding) = 189 nM Inhibitory activity against VEGF stimulated autophosphorylation of VEGFR2 expressed in KDR15 cells ChEMBL. 16302797

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.