Detailed information for compound 1644214

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 349.426 | Formula: C21H23N3O2
  • H donors: 2 H acceptors: 2 LogP: 2.65 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)c1ccc(cc1)Cn1c2c(C)cccc2c2c1CCN(C2)C
  • InChi: 1S/C21H23N3O2/c1-14-4-3-5-17-18-13-23(2)11-10-19(18)24(20(14)17)12-15-6-8-16(9-7-15)21(25)22-26/h3-9,26H,10-13H2,1-2H3,(H,22,25)
  • InChiKey: OMTXCPOBTKYTBJ-UHFFFAOYSA-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 6 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium knowlesi 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
Leishmania braziliensis 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
Babesia bovis histone deacetylase, 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 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
Trypanosoma congolense histone deacetylase 4 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
Loa Loa (eye worm) histone deacetylase 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
Trypanosoma brucei gambiense histone deacetylase, putative 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
Schistosoma japonicum Histone deacetylase 4, putative 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 granulosus histone deacetylase 7 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
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
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
Schistosoma japonicum Histone deacetylase 10, 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
Trypanosoma cruzi histone deacetylase, 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
Schistosoma japonicum IPR000286,Histone deacetylase superfamily;IPR013838,Beta tubulin, autoregulation binding site,domain-containing 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
Theileria parva histone deacetylase, putative 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
Trypanosoma brucei histone deacetylase 4 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
Echinococcus multilocularis histone deacetylase 6 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
Leishmania infantum histone deacetylase, putative 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 6, 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
Schistosoma mansoni histone deacetylase 4 5 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
Leishmania major 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
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
Leishmania braziliensis 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
Plasmodium berghei histone deacetylase 2, 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
Echinococcus granulosus histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Neospora caninum hypothetical protein 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 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
Trypanosoma cruzi histone deacetylase, 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
Theileria parva hypothetical protein 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
Cryptosporidium hominis hypothetical protein 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
Trypanosoma brucei histone deacetylase, putative 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
Loa Loa (eye worm) histone deacetylase 7A Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus 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
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
Theileria parva hypothetical 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
Leishmania infantum histone deacetylase, putative 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
Plasmodium falciparum cysteine proteinase falcipain 1 0.0082 0.3455 0.3034
Entamoeba histolytica cysteine proteinase, putative 0.016 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.016 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0082 0.3455 0.3034
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.016 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.0053 0.0965 0.0965
Leishmania major cathepsin L-like protease 0.016 1 1
Onchocerca volvulus Cathepsin L homolog 0.016 1 1
Leishmania major cathepsin L-like protease 0.016 1 1
Leishmania major cathepsin L-like protease 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.016 1 1
Entamoeba histolytica cysteine proteinase, putative 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.016 1 1
Loa Loa (eye worm) Papain cysteine protease/cathepsin propeptide inhibitor-containing protein 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.016 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0082 0.3455 0.3034
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.016 1 1
Brugia malayi Cathepsin L-like precursor 0.016 1 1
Loa Loa (eye worm) hypothetical protein 0.0053 0.0965 0.0965
Echinococcus granulosus cathepsin l1 0.0107 0.5538 0.5251
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.016 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.016 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.016 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.016 1 1
Loa Loa (eye worm) ctsf protein 0.016 1 1
Echinococcus granulosus cathepsin L cysteine proteinase 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L or K-like cysteine peptidase 0.016 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.016 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.016 1 1
Onchocerca volvulus 0.016 1 1
Brugia malayi Cathepsin L-like precursor 0.016 1 1
Onchocerca volvulus Cathepsin L homolog 0.016 1 1
Loa Loa (eye worm) histone deacetylase 7A 0.0049 0.0605 0.0605
Echinococcus granulosus histone deacetylase 6 0.0056 0.1233 0.0669
Onchocerca volvulus 0.016 1 1
Trypanosoma cruzi cysteine peptidase, clan CA, family C1, cathepsin L-like, putative 0.0107 0.5538 0.5251
Brugia malayi Cathepsin L-like precursor 0.0107 0.5538 0.5251
Brugia malayi Cathepsin L-like precursor 0.016 1 1
Leishmania major cathepsin L-like protease 0.016 1 1
Loa Loa (eye worm) hypothetical protein 0.016 1 1
Brugia malayi Cathepsin L-like cysteine proteinase 0.0107 0.5538 0.5251
Trypanosoma cruzi cysteine proteinase, putative 0.0082 0.3455 0.3034
Trypanosoma cruzi cysteine peptidase, putative 0.016 1 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.5538 0.5538
Trypanosoma cruzi cruzipain precursor, putative 0.0053 0.0965 0.0383
Echinococcus granulosus cathepsin L 0.0082 0.3455 0.3034
Plasmodium falciparum cysteine proteinase falcipain 2b 0.016 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.016 1 1
Trypanosoma cruzi cysteine peptidase (N-terminal), putative 0.0082 0.3455 0.3034
Echinococcus multilocularis cysteine protease 0.016 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.0107 0.5538 0.5251
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.016 1 1
Loa Loa (eye worm) papain family cysteine protease containing protein 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.016 1 1
Trypanosoma cruzi cruzipain precursor, putative 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0107 0.5538 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.016 1 1
Plasmodium falciparum cysteine proteinase falcipain 2a 0.016 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.016 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.0107 0.5538 0.3182
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.016 1 1
Onchocerca volvulus 0.016 1 1
Schistosoma mansoni cathepsin F (C01 family) 0.016 1 1
Entamoeba histolytica cysteine proteinase, putative 0.0107 0.5538 0.3182
Loa Loa (eye worm) hypothetical protein 0.0107 0.5538 0.5538
Onchocerca volvulus Cathepsin F homolog 0.016 1 1
Leishmania major cathepsin L-like protease 0.016 1 1
Schistosoma mansoni cathepsin s 0.0053 0.0965 0.0383
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.016 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.016 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0082 0.3455 0.3034
Echinococcus granulosus cathepsin l1 0.016 1 1
Onchocerca volvulus 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.016 1 1
Echinococcus multilocularis cathepsin L cysteine protease 0.016 1 1
Plasmodium vivax unspecified product 0.0082 0.3455 0.3034
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.016 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.016 1 1
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.016 1 1
Plasmodium vivax vivapain-2 0.016 1 1
Brugia malayi Cathepsin L-like precursor 0.016 1 1
Toxoplasma gondii cathepsin CPL 0.016 1 1
Trypanosoma cruzi cysteine peptidase, putative 0.016 1 1
Schistosoma mansoni histone deacetylase hda2 0.0056 0.1233 0.0669
Plasmodium vivax unspecified product 0.0053 0.0965 0.0383
Echinococcus multilocularis histone deacetylase 6 0.0056 0.1233 0.0669
Plasmodium vivax vivapain-1 0.0082 0.3455 0.3034
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.016 1 1
Brugia malayi Cathepsin L-like precursor 0.0107 0.5538 0.5251
Echinococcus granulosus cathepsin L cysteine protease 0.0082 0.3455 0.3034
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.016 1 1
Echinococcus multilocularis cathepsin l cysteine peptidase 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.016 1 1
Entamoeba histolytica cysteine protease, putative 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.016 1 1
Loa Loa (eye worm) hypothetical protein 0.0107 0.5538 0.5538
Leishmania major cathepsin L-like protease 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.016 1 1
Loa Loa (eye worm) cysteine protease 0.016 1 1
Loa Loa (eye worm) fibroinase 0.016 1 1
Leishmania major cysteine peptidase A (CPA) 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, papain-like cysteine peptidase 0.016 1 1
Plasmodium falciparum cysteine proteinase falcipain 3 0.016 1 1
Loa Loa (eye worm) histone deacetylase 0.0049 0.0605 0.0605
Brugia malayi Papain family cysteine protease containing protein 0.0082 0.3455 0.3034
Brugia malayi Cathepsin L-like precursor 0.0053 0.0965 0.0383
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.0082 0.3455 0.3034
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.016 1 1
Echinococcus granulosus cysteine protease 0.0082 0.3455 0.3034
Loa Loa (eye worm) hypothetical protein 0.0053 0.0965 0.0965
Trypanosoma cruzi cysteine proteinase, putative 0.0082 0.3455 0.3034
Trypanosoma cruzi cysteine peptidase, putative 0.0082 0.3455 0.3034
Plasmodium vivax vivapain-2 0.016 1 1
Onchocerca volvulus 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.016 1 1
Brugia malayi cathepsin F-like cysteine proteinase 0.0053 0.0965 0.0383
Echinococcus multilocularis cysteine protease 0.016 1 1
Onchocerca volvulus 0.016 1 1
Schistosoma mansoni SmCL2-like peptidase (C01 family) 0.0082 0.3455 0.3034
Echinococcus multilocularis cathepsin L 0.0082 0.3455 0.3034
Echinococcus granulosus cathepsin l cysteine peptidase 0.016 1 1
Plasmodium vivax vivapain-3 0.0082 0.3455 0.3034
Trypanosoma cruzi cysteine protease, putative 0.0082 0.3455 0.3034
Trypanosoma cruzi cysteine peptidase, putative 0.0053 0.0965 0.0383
Loa Loa (eye worm) hypothetical protein 0.0053 0.0965 0.0965
Brugia malayi cathepsin L-like cysteine proteinase, identical 0.0053 0.0965 0.0383
Trypanosoma brucei cysteine peptidase, Clan CA, family C1, Cathepsin L-like 0.016 1 1
Leishmania major cathepsin L-like protease 0.016 1 1
Brugia malayi Cathepsin L-like precursor 0.016 1 1
Leishmania major cathepsin L-like protease 0.016 1 1
Brugia malayi Papain family cysteine protease containing protein 0.016 1 1
Trichomonas vaginalis Clan CA, family C1, cathepsin L-like cysteine peptidase 0.016 1 1
Brugia malayi cathepsin L-like precursor 0.0107 0.5538 0.5251
Brugia malayi Papain family cysteine protease containing protein 0.0082 0.3455 0.3034
Onchocerca volvulus 0.016 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 34.7 nM Inhibition of human recombinant HDAC6 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs ChEMBL. 22165909
IC50 (binding) = 22.1 uM Inhibition of human recombinant HDAC1 using RHKKAc peptide as substrate incubated for 5 to mins prior to substrate addition measured after 2 hrs ChEMBL. 22165909

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.