Detailed information for compound 1481093

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 370.442 | Formula: C21H26N2O4
  • H donors: 2 H acceptors: 3 LogP: 1.46 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC1=CC(C(=O)NCCNC(=O)C)C2(C(CC1=O)c1c(C2)cccc1)C
  • InChi: 1S/C21H26N2O4/c1-13(24)22-8-9-23-20(26)17-11-19(27-3)18(25)10-16-15-7-5-4-6-14(15)12-21(16,17)2/h4-7,11,16-17H,8-10,12H2,1-3H3,(H,22,24)(H,23,26)
  • InChiKey: VODMCNXFEHACFM-UHFFFAOYSA-N  

Network

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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
Leishmania major histone deacetylase, putative 0.0261 0.3876 1
Trypanosoma brucei histone deacetylase 4 0.0194 0.2504 0.5159
Plasmodium vivax histone deacetylase 2, putative 0.0194 0.2504 0.5159
Loa Loa (eye worm) histone deacetylase 1 0.0261 0.3876 0.3876
Echinococcus granulosus histone deacetylase 1 0.0261 0.3876 0.3253
Trypanosoma cruzi histone deacetylase, putative 0.0194 0.2504 0.5159
Trypanosoma cruzi histone deacetylase, putative 0.0194 0.2504 0.5159
Echinococcus granulosus histone deacetylase 6 0.0194 0.2504 0.1741
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0261 0.3876 0.5
Brugia malayi Histone deacetylase 1 0.0261 0.3876 0.3164
Brugia malayi Histone deacetylase family protein 0.0194 0.2504 0.1632
Echinococcus multilocularis histone deacetylase 8 0.0123 0.1042 0.013
Schistosoma mansoni histone deacetylase hda2 0.0123 0.1042 0.0854
Echinococcus multilocularis histone deacetylase 6 0.0201 0.2632 0.1882
Schistosoma mansoni histone deacetylase hda2 0.0201 0.2632 0.2477
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0261 0.3876 0.5
Onchocerca volvulus Histone deacetylase 10 homolog 0.0123 0.1042 0.5
Toxoplasma gondii histone deacetylase HDAC2 0.0261 0.3876 1
Brugia malayi histone deacetylase 1 (HD1) 0.0261 0.3876 0.3164
Echinococcus multilocularis histone deacetylase 1 0.0261 0.3876 0.3253
Echinococcus granulosus indoleamine 23 dioxygenase 2 0.0561 1 1
Trypanosoma cruzi histone deacetylase, putative 0.0194 0.2504 0.5159
Loa Loa (eye worm) hypothetical protein 0.0123 0.1042 0.1042
Leishmania major histone deacetylase, putative 0.0261 0.3876 1
Schistosoma mansoni lipoxygenase 0.0117 0.0924 0.0733
Loa Loa (eye worm) hypothetical protein 0.0078 0.0128 0.0128
Trypanosoma cruzi histone deacetylase 1, putative 0.0261 0.3876 1
Loa Loa (eye worm) histone deacetylase 0.0194 0.2504 0.2504
Plasmodium falciparum histone deacetylase 1 0.0261 0.3876 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0261 0.3876 0.5
Echinococcus granulosus histone deacetylase 6 0.0194 0.2504 0.1741
Schistosoma mansoni histone deacetylase 1 2 3 0.0123 0.1042 0.0854
Schistosoma mansoni hypothetical protein 0.0561 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0261 0.3876 1
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.3876 0.5
Plasmodium vivax histone deacetylase, putative 0.0194 0.2504 0.5159
Toxoplasma gondii histone deacetylase HDAC1 0.0194 0.2504 0.5159
Schistosoma mansoni histone deacetylase 4 5 0.0194 0.2504 0.2346
Brugia malayi Histone deacetylase family protein 0.0194 0.2504 0.1632
Loa Loa (eye worm) hypothetical protein 0.0261 0.3876 0.3876
Loa Loa (eye worm) histone deacetylase 3 0.0261 0.3876 0.3876
Echinococcus multilocularis histone deacetylase 6 0.0194 0.2504 0.1741
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.3876 0.5
Echinococcus granulosus histone deacetylase 8 0.0123 0.1042 0.013
Schistosoma mansoni histone deacetylase 0.0261 0.3876 0.3747
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.3876 0.5
Trypanosoma brucei histone deacetylase, putative 0.0194 0.2504 0.5159
Echinococcus granulosus histone deacetylase 3 0.0261 0.3876 0.3253
Echinococcus granulosus histone deacetylase 6 0.0201 0.2632 0.1882
Toxoplasma gondii histone deacetylase HDAC3 0.0261 0.3876 1
Echinococcus granulosus histone deacetylase 7 0.0194 0.2504 0.1741
Loa Loa (eye worm) indoleamine 2,3-dioxygenase 0.0561 1 1
Echinococcus multilocularis histone deacetylase 6 0.0194 0.2504 0.1741
Loa Loa (eye worm) histone deacetylase 11 0.0123 0.1042 0.1042
Plasmodium vivax histone deacetylase 1, putative 0.0261 0.3876 1
Echinococcus multilocularis histone deacetylase 3 0.0261 0.3876 0.3253
Echinococcus granulosus histone deacetylase 0.0194 0.2504 0.1741
Schistosoma mansoni histone deacetylase 0.0261 0.3876 0.3747
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.3876 0.5
Giardia lamblia Histone deacetylase 0.0261 0.3876 0.5
Echinococcus multilocularis indoleamine 2,3 dioxygenase 2 0.0561 1 1
Echinococcus multilocularis histone deacetylase 7 0.0194 0.2504 0.1741
Loa Loa (eye worm) histone deacetylase 7A 0.0194 0.2504 0.2504
Schistosoma mansoni hypothetical protein 0.0561 1 1
Trypanosoma brucei histone deacetylase 1 0.0261 0.3876 1
Brugia malayi histone deacetylase 3 (HD3) 0.0261 0.3876 0.3164
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.3876 0.5
Echinococcus multilocularis histone deacetylase 0.0194 0.2504 0.1741
Entamoeba histolytica histone deacetylase, putative 0.0261 0.3876 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.3876 0.5
Schistosoma mansoni histone deacetylase 4 5 0.0194 0.2504 0.2346
Trypanosoma brucei histone deacetylase 3 0.0194 0.2504 0.5159

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.0944 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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

No literature references available for this target.

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