Detailed information for compound 2002458

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 374.333 | Formula: C16H18F4N4O2
  • H donors: 1 H acceptors: 3 LogP: 2.94 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C[C@H](NC(=O)c1ccc(cc1F)c1noc(n1)C(F)(F)F)C)C
  • InChi: 1S/C16H18F4N4O2/c1-4-24(3)8-9(2)21-14(25)11-6-5-10(7-12(11)17)13-22-15(26-23-13)16(18,19)20/h5-7,9H,4,8H2,1-3H3,(H,21,25)/t9-/m1/s1
  • InChiKey: NSBYDCURMKSEIJ-SECBINFHSA-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 histone deacetylase 4 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Neospora caninum hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 6, putative Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium vivax histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase 4 5 Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium knowlesi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Babesia bovis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei histone deacetylase 3 Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 4, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 10, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Toxoplasma gondii histone deacetylase HDAC1 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium yoelii Histone deacetylase family, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei gambiense histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma cruzi histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium hominis hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum IPR000286,Histone deacetylase superfamily;IPR013838,Beta tubulin, autoregulation binding site,domain-containing Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium berghei histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase hda2 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania major histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Cryptosporidium parvum histone deactylase of possible bacterial origin with ankyrin repeats at the N-terminus Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma mansoni histone deacetylase 4 5 Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 7 Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 10, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium vivax histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi Histone deacetylase family protein Get druggable targets OG5_126654 All targets in OG5_126654
Leishmania major histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium falciparum histone deacetylase 2 Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) histone deacetylase 7A Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma brucei histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium knowlesi histone deacetylase 2, putative Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium falciparum histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 4, putative Get druggable targets OG5_126654 All targets in OG5_126654
Candida albicans strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit Get druggable targets OG5_126654 All targets in OG5_126654
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum Histone deacetylase 6, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus multilocularis histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 7 Get druggable targets OG5_126654 All targets in OG5_126654
Candida albicans strong similarity to S. cerevisiae HDA1 (YNL021W) class II histone deacetylase HDA1 complex subunit Get druggable targets OG5_126654 All targets in OG5_126654
Trypanosoma congolense histone deacetylase 4 Get druggable targets OG5_126654 All targets in OG5_126654
Theileria parva histone deacetylase, putative Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Brugia malayi Histone deacetylase family protein Get druggable targets OG5_126654 All targets in OG5_126654

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
Giardia lamblia Histone deacetylase 0.0106 0.0233 0.5
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE1 (DNA nucleotidyltransferase) 0.1701 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0119 0.0313 0.6371
Brugia malayi Histone deacetylase family protein 0.0119 0.0313 1
Plasmodium falciparum histone deacetylase 2 0.0119 0.0313 1
Wolbachia endosymbiont of Brugia malayi DNA polymerase III alpha subunit 0.1693 0.9947 0.5
Loa Loa (eye worm) hypothetical protein 0.0106 0.0233 0.7443
Echinococcus granulosus histone deacetylase 6 0.0119 0.0313 0.6371
Trichomonas vaginalis histone deacetylase, putative 0.0106 0.0233 0.5
Entamoeba histolytica histone deacetylase, putative 0.0106 0.0233 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0119 0.0313 1
Echinococcus granulosus histone deacetylase 0.0119 0.0313 0.6371
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0106 0.0233 0.5
Mycobacterium ulcerans DNA polymerase III subunit alpha 0.1693 0.9947 1
Plasmodium vivax histone deacetylase 2, putative 0.0119 0.0313 1
Loa Loa (eye worm) histone deacetylase 0.0119 0.0313 1
Trichomonas vaginalis histone deacetylase, putative 0.0106 0.0233 0.5
Brugia malayi Histone deacetylase family protein 0.0119 0.0313 1
Trypanosoma brucei histone deacetylase, putative 0.0119 0.0313 1
Toxoplasma gondii histone deacetylase HDAC1 0.0119 0.0313 1
Trichomonas vaginalis histone deacetylase, putative 0.0106 0.0233 0.5
Echinococcus granulosus histone deacetylase 6 0.0127 0.0359 1
Echinococcus granulosus histone deacetylase 6 0.0119 0.0313 0.6371
Trichomonas vaginalis histone deacetylase, putative 0.0106 0.0233 0.5
Echinococcus multilocularis histone deacetylase 6 0.0119 0.0313 0.6371
Echinococcus multilocularis histone deacetylase 6 0.0119 0.0313 0.6371
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0106 0.0233 0.5
Leishmania major histone deacetylase, putative 0.0119 0.0313 1
Mycobacterium tuberculosis Probable DNA polymerase III (alpha chain) DnaE2 (DNA nucleotidyltransferase) 0.1701 1 1
Schistosoma mansoni histone deacetylase hda2 0.0127 0.0359 1
Treponema pallidum DNA polymerase III subunit alpha 0.1693 0.9947 0.5
Chlamydia trachomatis DNA polymerase III subunit alpha 0.1693 0.9947 0.5
Plasmodium vivax histone deacetylase, putative 0.0119 0.0313 1
Echinococcus multilocularis histone deacetylase 7 0.0119 0.0313 0.6371
Trichomonas vaginalis histone deacetylase, putative 0.0106 0.0233 0.5
Trypanosoma brucei histone deacetylase 3 0.0119 0.0313 1
Schistosoma mansoni histone deacetylase 4 5 0.0119 0.0313 0.6371
Echinococcus multilocularis histone deacetylase 0.0119 0.0313 0.6371
Loa Loa (eye worm) histone deacetylase 3 0.0106 0.0233 0.7443
Mycobacterium ulcerans error-prone DNA polymerase 0.1693 0.9947 1
Trypanosoma cruzi histone deacetylase, putative 0.0119 0.0313 1
Trypanosoma cruzi histone deacetylase, putative 0.0119 0.0313 1
Echinococcus granulosus histone deacetylase 7 0.0119 0.0313 0.6371
Loa Loa (eye worm) hypothetical protein 0.0075 0.0046 0.1456
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0106 0.0233 0.5
Echinococcus multilocularis histone deacetylase 6 0.0127 0.0359 1
Leishmania major histone deacetylase, putative 0.0119 0.0313 1
Plasmodium falciparum histone deacetylase, putative 0.0119 0.0313 1
Loa Loa (eye worm) histone deacetylase 7A 0.0119 0.0313 1
Loa Loa (eye worm) histone deacetylase 1 0.0106 0.0233 0.7443
Trypanosoma brucei histone deacetylase 4 0.0119 0.0313 1
Trichomonas vaginalis histone deacetylase, putative 0.0106 0.0233 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 72 nM BindingDB_Patents: Inhibition Assay. Human recombinant HDAC4 was expressed in full length form (aa 2-1084) in Sf9 insect cells (obtained from ATCC) using baculovirus generated with Bac-to-Bac system (Invitrogen). Test compounds were serially diluted to reach final test concentrations from 0.003 uM to 100 uM. HDAC4 and test compounds were incubated in 25 mM Tris buffer pH 8.0 containing 137 mM NaCl, 2.7 mM KCl, 1 mM MgCl2 and 0.05% (w/v) bovine serum albumine for 2 hours at room temperature in presence of 10 uM of acetyl-Gly-Ala-Lys(E-trifluoroacetyl)-AMC (AMC=7-amino-4-methyl coumarin) in a final volume of 200 ul. Control wells with HDAC4 only (positive control) and without HDAC4 (negative control) were included on the microplate. Bovine trypsin (10 ul of a 0.4 mg/ml solution) was added and the plate incubated for additional 15 minutes at room temperature. The plate was placed in a fluorescence microplate reader, and read at an excitation wavelength of 360 nm and an emission wavelength of 450 nm. ChEMBL. 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.

External resources for this compound

No external resources registered for this compound

Bibliographic References

No literature references available for this target.

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