Detailed information for compound 1590837

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 379.449 | Formula: C23H25NO4
  • H donors: 1 H acceptors: 1 LogP: 3.22 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)C1OCC(=C1C(=O)NCCc1cccc(c1)OC)C=C
  • InChi: 1S/C23H25NO4/c1-4-17-15-28-22(18-8-10-19(26-2)11-9-18)21(17)23(25)24-13-12-16-6-5-7-20(14-16)27-3/h4-11,14,22H,1,12-13,15H2,2-3H3,(H,24,25)
  • InChiKey: SAPOTAVGIQLYPL-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
Plasmodium vivax histone deacetylase 1, putative 0.0227 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0227 1 1
Brugia malayi Carboxylesterase family protein 0.0131 0.5325 0.5325
Echinococcus granulosus histone deacetylase 8 0.0065 0.2079 0.2079
Schistosoma mansoni histone deacetylase hda2 0.0065 0.2079 0.2079
Onchocerca volvulus Histone deacetylase 10 homolog 0.0065 0.2079 1
Brugia malayi Histone deacetylase 1 0.0227 1 1
Trichomonas vaginalis histone deacetylase, putative 0.0227 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0065 0.2079 0.2079
Toxoplasma gondii histone deacetylase HDAC2 0.0227 1 1
Loa Loa (eye worm) histone deacetylase 1 0.0227 1 1
Echinococcus multilocularis histone deacetylase 0.0065 0.2079 0.2079
Echinococcus multilocularis histone deacetylase 7 0.0065 0.2079 0.2079
Loa Loa (eye worm) hypothetical protein 0.0227 1 1
Echinococcus granulosus carboxylesterase 5A 0.0131 0.5325 0.5325
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0227 1 1
Echinococcus multilocularis acetylcholinesterase 0.0131 0.5325 0.5325
Loa Loa (eye worm) histone deacetylase 11 0.0065 0.2079 0.2079
Trypanosoma cruzi histone deacetylase 1, putative 0.0227 1 1
Loa Loa (eye worm) carboxylesterase 0.0131 0.5325 0.5325
Schistosoma mansoni histone deacetylase 0.0227 1 1
Echinococcus granulosus histone deacetylase 6 0.0065 0.2079 0.2079
Echinococcus granulosus acetylcholinesterase 0.0131 0.5325 0.5325
Trichomonas vaginalis histone deacetylase, putative 0.0227 1 1
Loa Loa (eye worm) histone deacetylase 3 0.0227 1 1
Brugia malayi histone deacetylase 1 (HD1) 0.0227 1 1
Loa Loa (eye worm) histone deacetylase 0.0065 0.2079 0.2079
Loa Loa (eye worm) hypothetical protein 0.0131 0.5325 0.5325
Echinococcus granulosus acetylcholinesterase 0.0131 0.5325 0.5325
Mycobacterium ulcerans carboxylesterase, LipT 0.0022 0 0.5
Toxoplasma gondii histone deacetylase HDAC3 0.0227 1 1
Echinococcus granulosus histone deacetylase 1 0.0227 1 1
Echinococcus multilocularis acetylcholinesterase 0.0131 0.5325 0.5325
Echinococcus multilocularis carboxylesterase 5A 0.0131 0.5325 0.5325
Echinococcus multilocularis histone deacetylase 8 0.0065 0.2079 0.2079
Schistosoma mansoni histone deacetylase 1 2 3 0.0065 0.2079 0.2079
Trypanosoma brucei histone deacetylase 1 0.0227 1 1
Brugia malayi Histone deacetylase family protein 0.0065 0.2079 0.2079
Loa Loa (eye worm) acetylcholinesterase 1 0.0131 0.5325 0.5325
Echinococcus granulosus histone deacetylase 6 0.0065 0.2079 0.2079
Trichomonas vaginalis histone deacetylase, putative 0.0227 1 1
Echinococcus multilocularis histone deacetylase 6 0.0065 0.2079 0.2079
Plasmodium falciparum histone deacetylase 1 0.0227 1 1
Brugia malayi histone deacetylase 11 0.0065 0.2079 0.2079
Loa Loa (eye worm) hypothetical protein 0.0065 0.2079 0.2079
Schistosoma mansoni histone deacetylase hda2 0.0065 0.2079 0.2079
Echinococcus granulosus histone deacetylase 3 0.0227 1 1
Echinococcus multilocularis histone deacetylase 6 0.0065 0.2079 0.2079
Loa Loa (eye worm) hypothetical protein 0.0131 0.5325 0.5325
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0022 0 0.5
Echinococcus multilocularis histone deacetylase 1 0.0227 1 1
Echinococcus multilocularis histone deacetylase 3 0.0227 1 1
Leishmania major histone deacetylase, putative 0.0227 1 1
Echinococcus granulosus histone deacetylase 7 0.0065 0.2079 0.2079
Echinococcus granulosus histone deacetylase 6 0.0065 0.2079 0.2079
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0227 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0065 0.2079 0.2079
Trichomonas vaginalis histone deacetylase, putative 0.0227 1 1
Brugia malayi Carboxylesterase family protein 0.0131 0.5325 0.5325
Mycobacterium tuberculosis POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT) 0.0022 0 0.5
Loa Loa (eye worm) histone deacetylase 7A 0.0065 0.2079 0.2079
Echinococcus granulosus histone deacetylase 0.0065 0.2079 0.2079
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0227 1 1
Entamoeba histolytica histone deacetylase, putative 0.0227 1 0.5
Leishmania major histone deacetylase, putative 0.0227 1 1
Schistosoma mansoni histone deacetylase 0.0227 1 1
Trypanosoma cruzi histone deacetylase 1, putative 0.0227 1 1
Brugia malayi Histone deacetylase family protein 0.0065 0.2079 0.2079
Mycobacterium tuberculosis Carboxylesterase LipT 0.0022 0 0.5
Echinococcus multilocularis histone deacetylase 6 0.0065 0.2079 0.2079
Trichomonas vaginalis histone deacetylase, putative 0.0227 1 1
Schistosoma mansoni family S9 non-peptidase homologue (S09 family) 0.0131 0.5325 0.5325
Toxoplasma gondii histone deacetylase HDAC5 0.0065 0.209 0.0015
Giardia lamblia Histone deacetylase 0.0227 1 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 100 uM Cytotoxicity against human A549 cells after 24 hrs by MTT assay ChEMBL. 22182926
IC50 (functional) > 100 uM Cytotoxicity against human HeLa cells after 24 hrs by MTT assay ChEMBL. 22182926
IC50 (functional) > 100 uM Cytotoxicity against human SW480 cells after 24 hrs by MTT assay ChEMBL. 22182926

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

No literature references available for this target.

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