Detailed information for compound 1771633

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 390.475 | Formula: C24H26N2O3
  • H donors: 2 H acceptors: 2 LogP: 4.03 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)/C=C/c1ccc(o1)CN(C(C)C)Cc1ccc(cc1)c1ccccc1
  • InChi: 1S/C24H26N2O3/c1-18(2)26(17-23-13-12-22(29-23)14-15-24(27)25-28)16-19-8-10-21(11-9-19)20-6-4-3-5-7-20/h3-15,18,28H,16-17H2,1-2H3,(H,25,27)/b15-14+
  • InChiKey: ZPKDKHUWTQTDNX-CCEZHUSRSA-N  

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens histone deacetylase 9 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Cryptosporidium hominis hypothetical protein 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
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Plasmodium yoelii hypothetical protein 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
Trypanosoma congolense histone deacetylase 4 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 cruzi histone deacetylase, 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
Schistosoma japonicum IPR000286,Histone deacetylase superfamily;IPR013838,Beta tubulin, autoregulation binding site,domain-containing 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
Schistosoma japonicum Histone deacetylase 10, 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
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 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
Leishmania infantum histone deacetylase, putative 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 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
Schistosoma mansoni histone deacetylase 4 5 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
Loa Loa (eye worm) 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
Theileria parva hypothetical protein Get druggable targets OG5_126654 All targets in OG5_126654
Neospora caninum hypothetical protein 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
Echinococcus multilocularis histone deacetylase Get druggable targets OG5_126654 All targets in OG5_126654
Echinococcus granulosus histone deacetylase 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
Trypanosoma brucei histone deacetylase 3 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
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
Brugia malayi Histone deacetylase family 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
Theileria parva 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
Echinococcus multilocularis histone deacetylase 6 Get druggable targets OG5_126654 All targets in OG5_126654
Schistosoma japonicum hypothetical 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 multilocularis histone deacetylase 7 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
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
Plasmodium knowlesi histone deacetylase 2, 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
Loa Loa (eye worm) hypothetical protein 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
Schistosoma japonicum Histone deacetylase 4, putative 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, 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
Plasmodium vivax histone deacetylase 2, 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 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
Echinococcus granulosus histone deacetylase 6 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
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
Leishmania major 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
Echinococcus multilocularis histone deacetylase 6 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
Plasmodium berghei histone deacetylase 2, putative 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
Theileria parva 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
Schistosoma mansoni histone deacetylase hda2 0.0051 0.0578 0.043
Trichomonas vaginalis CMGC family protein kinase 0.0482 1 1
Echinococcus granulosus casein kinase ii subunit alpha 0.0482 1 1
Echinococcus multilocularis histone deacetylase 6 0.0051 0.0578 0.043
Trichomonas vaginalis CMGC family protein kinase 0.0482 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0482 1 1
Schistosoma mansoni voltage-gated potassium channel 0.0036 0.0258 0.0105
Loa Loa (eye worm) hypothetical protein 0.0036 0.0258 0.0258
Trichomonas vaginalis CMGC family protein kinase 0.0482 1 1
Toxoplasma gondii CMGC kinase, CK2 family 0.0482 1 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0032 0.0155 0.0006
Echinococcus multilocularis histone deacetylase 6 0.0051 0.0578 0.043
Giardia lamblia ABC transporter, putative 0.0032 0.0155 0.0006
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0036 0.0258 0.0105
Loa Loa (eye worm) hypothetical protein 0.0031 0.0149 0.0149
Trypanosoma cruzi histone deacetylase, putative 0.0051 0.0578 0.043
Plasmodium vivax casein kinase 2, alpha subunit, putative 0.0482 1 1
Echinococcus multilocularis histone deacetylase 0.0051 0.0578 0.043
Echinococcus granulosus histone deacetylase 7 0.0051 0.0578 0.043
Leishmania major histone deacetylase, putative 0.0051 0.0578 0.043
Echinococcus granulosus histone deacetylase 6 0.0051 0.0578 0.043
Trichomonas vaginalis CMGC family protein kinase 0.0482 1 1
Brugia malayi Histone deacetylase family protein 0.0051 0.0578 0.043
Schistosoma mansoni 60S ribosomal protein L21 0.0036 0.0258 0.0105
Trypanosoma brucei histone deacetylase, putative 0.0051 0.0578 0.043
Giardia lamblia Kinase, CMGC CK2 0.0482 1 1
Loa Loa (eye worm) CMGC/CK2 protein kinase 0.0482 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0051 0.0578 0.043
Giardia lamblia Multidrug resistance-associated protein 1 0.0032 0.0155 0.0006
Trypanosoma brucei Casein kinase II 0.0482 1 1
Leishmania major histone deacetylase, putative 0.0051 0.0578 0.043
Loa Loa (eye worm) histone deacetylase 7A 0.0051 0.0578 0.0578
Giardia lamblia MRP-like ABC transporter 0.0032 0.0155 0.0006
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.0258 0.0105
Trypanosoma brucei histone deacetylase 4 0.0051 0.0578 0.043
Loa Loa (eye worm) hypothetical protein 0.0051 0.0578 0.0578
Trichomonas vaginalis CMGC family protein kinase 0.0482 1 1
Echinococcus multilocularis casein kinase ii subunit alpha 0.0482 1 1
Brugia malayi Histone deacetylase family protein 0.0051 0.0578 0.043
Trypanosoma brucei STE group serine/threonine-protein kinase, putative 0.0042 0.0384 0.0233
Schistosoma mansoni voltage-gated potassium channel 0.0036 0.0258 0.0105
Schistosoma mansoni protein kinase 0.0482 1 1
Echinococcus granulosus voltage gated potassium channel 0.0036 0.0258 0.0105
Trypanosoma brucei histone deacetylase 3 0.0051 0.0578 0.043
Schistosoma mansoni hypothetical protein 0.0036 0.0258 0.0105
Schistosoma mansoni voltage-gated potassium channel 0.0036 0.0258 0.0105
Trichomonas vaginalis CMGC family protein kinase 0.0482 1 1
Plasmodium falciparum casein kinase 2, alpha subunit 0.0482 1 1
Toxoplasma gondii histone deacetylase HDAC1 0.0051 0.0578 0.043
Brugia malayi aryl hydrocarbon receptor nuclear translocator protein, putative 0.0036 0.0258 0.0105
Trypanosoma cruzi casein kinase II, putative 0.0482 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0051 0.0578 0.043
Echinococcus granulosus histone deacetylase 6 0.0051 0.0578 0.043
Loa Loa (eye worm) CAMK/CAMKL/PASK protein kinase 0.0367 0.748 0.748
Schistosoma mansoni histone deacetylase 4 5 0.0051 0.0578 0.043
Schistosoma mansoni voltage-gated potassium channel 0.0036 0.0258 0.0105
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.0258 0.0105
Schistosoma mansoni voltage-gated potassium channel 0.0036 0.0258 0.0105
Echinococcus granulosus histone deacetylase 0.0051 0.0578 0.043
Leishmania major casein kinase II, putative 0.0482 1 1
Onchocerca volvulus 0.0367 0.748 0.5
Entamoeba histolytica protein kinase domain containing protein 0.0482 1 1
Mycobacterium leprae Possible transporter protein 0.0036 0.0258 0.5
Echinococcus granulosus histone deacetylase 6 0.0051 0.0578 0.043
Trypanosoma cruzi histone deacetylase, putative 0.0051 0.0578 0.043
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0032 0.0155 0.0155
Echinococcus multilocularis voltage gated potassium channel 0.0036 0.0258 0.0105
Loa Loa (eye worm) hypothetical protein 0.0032 0.0155 0.0155
Echinococcus multilocularis histone deacetylase 7 0.0051 0.0578 0.043
Entamoeba histolytica casein kinase, putative 0.0482 1 1
Echinococcus granulosus single minded 2 0.0036 0.0258 0.0105
Loa Loa (eye worm) histone deacetylase 0.0051 0.0578 0.0578
Loa Loa (eye worm) hypothetical protein 0.0032 0.0155 0.0155
Echinococcus multilocularis histone deacetylase 6 0.0051 0.0578 0.043
Plasmodium vivax unspecified product 0.0482 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0578 0.0578

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 15.51 uM Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay ChEMBL. 23820574
EC50 (functional) = 24.15 uM Antiproliferative activity against human PC3 cells after 48 hrs by MTT assay ChEMBL. 23820574
IC50 (binding) = 1.61 uM Inhibition of HDAC in human HeLa cell extract using Fluor deLys as substrate by fluorimetric assay ChEMBL. 23820574

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 23820574

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.