Detailed information for compound 444131

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 433.503 | Formula: C24H27N5O3
  • H donors: 2 H acceptors: 3 LogP: 2.86 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(N(CCN(c1ccc(cn1)C(=O)Nc1ccccc1N)C)C)OCc1ccccc1
  • InChi: 1S/C24H27N5O3/c1-28(14-15-29(2)24(31)32-17-18-8-4-3-5-9-18)22-13-12-19(16-26-22)23(30)27-21-11-7-6-10-20(21)25/h3-13,16H,14-15,17,25H2,1-2H3,(H,27,30)
  • InChiKey: KHMXTAUMNPXBLU-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 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium parvum histone deacetylase HDA2/Rpd3p Get druggable targets OG5_126742 All targets in OG5_126742
Theileria parva histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania mexicana histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania major histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Toxoplasma gondii histone deacetylase HDAC2 Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium berghei histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Toxoplasma gondii histone deacetylase HDAC3 Get druggable targets OG5_126742 All targets in OG5_126742
Brugia malayi Histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium hominis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Brugia malayi histone deacetylase 1 (HD1) Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma cruzi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Entamoeba histolytica histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania infantum histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania major histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum ko:K06067 histone deacetylase 1/2, putative Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium parvum RPD3/HD1 histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma mansoni histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Neospora caninum hypothetical protein Get druggable targets OG5_126742 All targets in OG5_126742
Giardia lamblia Histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Candida albicans one of two distinct genes with strong similarity to S. cerevisiae RPD3 (YNL330C) SIN3 histone deacetylase complex component Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium knowlesi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Loa Loa (eye worm) histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma cruzi histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus multilocularis histone deacetylase 3 Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium falciparum histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Echinococcus granulosus histone deacetylase 1 Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma mansoni histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania donovani histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Schistosoma japonicum ko:K01463 Hdac3 [EC:3.5.1.-], putative Get druggable targets OG5_126742 All targets in OG5_126742
Brugia malayi histone deacetylase 3 (HD3) Get druggable targets OG5_126742 All targets in OG5_126742
Cryptosporidium hominis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma congolense histone deacetylase-like 1 protein, putative Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium vivax histone deacetylase 1, putative Get druggable targets OG5_126742 All targets in OG5_126742
Leishmania braziliensis histone deacetylase, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative Get druggable targets OG5_126742 All targets in OG5_126742
Trypanosoma brucei gambiense histone deacetylase 1,histone deacetylase-like 1 protein, putative Get druggable targets OG5_126742 All targets in OG5_126742
Babesia bovis histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742
Plasmodium yoelii histone deacetylase Get druggable targets OG5_126742 All targets in OG5_126742

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 0.0077 0.1235 0.5
Brugia malayi histone deacetylase 1 (HD1) 0.0077 0.1235 0.2067
Echinococcus multilocularis tyrosyl DNA phosphodiesterase 1 0.0259 0.5976 0.6229
Toxoplasma gondii histone deacetylase HDAC3 0.0077 0.1235 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.1235 0.5
Brugia malayi histone deacetylase 3 (HD3) 0.0077 0.1235 0.2067
Onchocerca volvulus Protein ultraspiracle homolog 0.0029 0 0.5
Plasmodium falciparum histone deacetylase 1 0.0077 0.1235 0.5
Trypanosoma brucei tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0259 0.5976 1
Loa Loa (eye worm) histone deacetylase 3 0.0077 0.1235 0.2067
Brugia malayi Tyrosyl-DNA phosphodiesterase family protein 0.0259 0.5976 1
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.1235 0.5
Onchocerca volvulus Bile acid receptor homolog 0.0029 0 0.5
Echinococcus multilocularis histone deacetylase 3 0.0077 0.1235 0.1288
Schistosoma mansoni histone deacetylase 0.0077 0.1235 0.1235
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0259 0.5976 1
Loa Loa (eye worm) tyrosyl-DNA phosphodiesterase 0.0259 0.5976 1
Echinococcus granulosus tyrosyl DNA phosphodiesterase 1 0.0259 0.5976 0.5976
Echinococcus multilocularis transcription factor Dp 1 0.015 0.3135 0.3268
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0397 0.9594 1
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.1235 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.1235 0.5
Echinococcus granulosus transcription factor Dp 1 0.015 0.3135 0.3135
Onchocerca volvulus 0.0029 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0077 0.1235 0.2067
Schistosoma mansoni histone deacetylase 0.0077 0.1235 0.1235
Giardia lamblia Histone deacetylase 0.0077 0.1235 0.5
Trypanosoma cruzi tyrosyl-DNA Phosphodiesterase (Tdp1), putative 0.0259 0.5976 1
Entamoeba histolytica tyrosyl-DNA phosphodiesterase, putative 0.0259 0.5976 1
Trichomonas vaginalis histone deacetylase, putative 0.0077 0.1235 0.5
Echinococcus granulosus histone deacetylase 3 0.0077 0.1235 0.1235
Schistosoma mansoni retinoic acid receptor RXR 0.0413 1 1
Loa Loa (eye worm) histone deacetylase 1 0.0077 0.1235 0.2067
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.1235 0.5
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.1235 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0077 0.1235 0.5
Echinococcus granulosus histone deacetylase 1 0.0077 0.1235 0.1235
Schistosoma mansoni tyrosyl-DNA phosphodiesterase 0.0259 0.5976 0.5976
Echinococcus multilocularis histone deacetylase 1 0.0077 0.1235 0.1288
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0077 0.1235 0.5
Leishmania major tyrosyl-DNA phosphodiesterase 1 0.0259 0.5976 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0029 0 0.5
Plasmodium vivax histone deacetylase 1, putative 0.0077 0.1235 0.5
Brugia malayi Histone deacetylase 1 0.0077 0.1235 0.2067

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 963 nM Inhibition of recombinant HDAC1 ChEMBL. 17761416
IC50 (binding) = 963 nM Inhibition of recombinant HDAC1 ChEMBL. 17761416

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

1 literature reference was collected for this gene.

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