Detailed information for compound 1828016

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 253.296 | Formula: C16H15NO2
  • H donors: 2 H acceptors: 2 LogP: 2.29 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: ONC(=O)[C@@H]1[C@H]([C@H]1c1ccccc1)c1ccccc1
  • InChi: 1S/C16H15NO2/c18-16(17-19)15-13(11-7-3-1-4-8-11)14(15)12-9-5-2-6-10-12/h1-10,13-15,19H,(H,17,18)/t13-,14+,15+
  • InChiKey: LYQRBPKRGYGRBC-FICVDOATSA-N  


Substructure search Similarity search

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
Entamoeba histolytica ABC transporter, putative 0.0099 0.0557 1
Loa Loa (eye worm) histone deacetylase 0.0292 0.9648 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0099 0.0557 0.0577
Echinococcus multilocularis histone deacetylase 6 0.0299 1 1
Leishmania major ATP-binding cassette protein subfamily C, member 6, putative 0.0099 0.0557 0.0577
Toxoplasma gondii histone deacetylase HDAC1 0.0292 0.9648 1
Echinococcus granulosus histone deacetylase 6 0.0292 0.9648 0.9648
Echinococcus multilocularis histone deacetylase 6 0.0292 0.9648 0.9648
Loa Loa (eye worm) hypothetical protein 0.0099 0.0557 0.0577
Echinococcus granulosus histone deacetylase 7 0.0292 0.9648 0.9648
Trypanosoma brucei histone deacetylase 3 0.0292 0.9648 1
Echinococcus multilocularis G protein coupled receptor 139 0.026 0.8122 0.8122
Leishmania major ATP-binding cassette protein subfamily C, member 2, putative 0.0099 0.0557 0.0577
Brugia malayi Histone deacetylase family protein 0.0292 0.9648 1
Echinococcus multilocularis multidrug resistance associated protein 1 0.0099 0.0557 0.0557
Echinococcus granulosus neuropeptide receptor 0.026 0.8122 0.8122
Trichomonas vaginalis histone deacetylase, putative 0.0088 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0088 0 0.5
Trypanosoma brucei histone deacetylase, putative 0.0292 0.9648 1
Schistosoma mansoni neuropeptide receptor 0.026 0.8122 0.8122
Echinococcus multilocularis histone deacetylase 6 0.0292 0.9648 0.9648
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0088 0 0.5
Giardia lamblia Multidrug resistance-associated protein 1 0.0099 0.0557 1
Toxoplasma gondii hypothetical protein 0.0179 0.433 0.4488
Giardia lamblia MRP-like ABC transporter 0.0099 0.0557 1
Trypanosoma brucei multidrug resistance protein E 0.0099 0.0557 0.0577
Echinococcus granulosus sodium channel protein 0.0269 0.8582 0.8582
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0088 0 0.5
Brugia malayi ABC transporter transmembrane region family protein 0.0099 0.0557 0.0577
Echinococcus granulosus multidrug resistance associated protein 7 0.0099 0.0557 0.0557
Entamoeba histolytica ATP-binding cassette protein, putative 0.0099 0.0557 1
Trichomonas vaginalis histone deacetylase, putative 0.0088 0 0.5
Leishmania major histone deacetylase, putative 0.0292 0.9648 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.433 0.4488
Schistosoma mansoni multidrug resistance protein 0.0099 0.0557 0.0557
Trypanosoma cruzi histone deacetylase, putative 0.0292 0.9648 1
Trichomonas vaginalis histone deacetylase, putative 0.0088 0 0.5
Plasmodium vivax histone deacetylase 2, putative 0.0292 0.9648 1
Plasmodium falciparum histone deacetylase 2 0.0292 0.9648 1
Trichomonas vaginalis histone deacetylase, putative 0.0088 0 0.5
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0099 0.0557 0.0577
Brugia malayi multidrug resistance related protein 1 0.0099 0.0557 0.0577
Echinococcus granulosus histone deacetylase 0.0292 0.9648 0.9648
Echinococcus multilocularis histone deacetylase 0.0292 0.9648 0.9648
Brugia malayi Histone deacetylase family protein 0.0292 0.9648 1
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0099 0.0557 0.0577
Entamoeba histolytica ATP-binding cassette protein, putative 0.0099 0.0557 1
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0099 0.0557 0.0577
Leishmania major calcium channel protein, putative,ion transporter, putative 0.0269 0.8582 0.8895
Loa Loa (eye worm) hypothetical protein 0.0099 0.0519 0.0537
Echinococcus granulosus histone deacetylase 6 0.0292 0.9648 0.9648
Schistosoma mansoni multidrug resistance protein 0.0099 0.0557 0.0557
Leishmania major p-glycoprotein e 0.0099 0.0557 0.0577
Leishmania major ABC-thiol transporter 0.0099 0.0557 0.0577
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0099 0.0557 0.0577
Loa Loa (eye worm) inward rectifying k channel family protein 1 0.0179 0.433 0.4488
Onchocerca volvulus Histone deacetylase 10 homolog 0.0088 0 0.5
Leishmania major ATP-binding cassette protein subfamily C, member 1, putative 0.0099 0.0557 0.0577
Schistosoma mansoni histone deacetylase 4 5 0.0292 0.9648 0.9648
Plasmodium vivax histone deacetylase, putative 0.0292 0.9648 1
Trypanosoma brucei histone deacetylase 4 0.0292 0.9648 1
Loa Loa (eye worm) hypothetical protein 0.0099 0.0557 0.0577
Giardia lamblia Multidrug resistance-associated protein 1 0.0099 0.0557 1
Trypanosoma cruzi multidrug resistance protein E, putative 0.0099 0.0557 0.0577
Loa Loa (eye worm) histone deacetylase 7A 0.0292 0.9648 1
Leishmania major ATP-binding cassette protein subfamily C, member 5, putative 0.0099 0.0557 0.0577
Loa Loa (eye worm) hypothetical protein 0.0204 0.5501 0.5702
Giardia lamblia ABC transporter, putative 0.0099 0.0557 1
Entamoeba histolytica hypothetical protein 0.0099 0.0557 1
Trypanosoma brucei multidrug resistance-associated protein, putative 0.0099 0.0557 0.0577
Loa Loa (eye worm) hypothetical protein 0.0179 0.433 0.4488
Echinococcus multilocularis histone deacetylase 7 0.0292 0.9648 0.9648
Leishmania major histone deacetylase, putative 0.0292 0.9648 1
Trypanosoma cruzi histone deacetylase, putative 0.0292 0.9648 1
Echinococcus granulosus multidrug resistance associated protein 1 0.0099 0.0557 0.0557
Echinococcus multilocularis multidrug resistance associated protein 7 0.0099 0.0557 0.0557
Loa Loa (eye worm) hypothetical protein 0.0212 0.5853 0.6067
Schistosoma mansoni histone deacetylase hda2 0.0299 1 1
Echinococcus multilocularis sodium channel protein 0.0269 0.8582 0.8582
Schistosoma mansoni multidrug resistance protein 0.0099 0.0557 0.0557
Entamoeba histolytica ATP-binding cassette protein, putative 0.0099 0.0557 1
Leishmania major pentamidine resistance protein 1 0.0099 0.0557 0.0577
Entamoeba histolytica multidrug resistance protein, putative 0.0099 0.0557 1
Loa Loa (eye worm) hypothetical protein 0.0179 0.433 0.4488
Schistosoma mansoni histone deacetylase 4 5 0.0292 0.9648 0.9648
Trypanosoma cruzi histone deacetylase, putative 0.0292 0.9648 1
Giardia lamblia Multidrug resistance-associated protein 1 0.0099 0.0519 0.9316
Entamoeba histolytica ATP-binding cassette protein, putative 0.0099 0.0557 1
Echinococcus granulosus voltage gated sodium channel Nav1 alpha subunit 0.0269 0.8582 0.8582
Echinococcus multilocularis neuropeptide receptor 0.026 0.8122 0.8122
Trypanosoma brucei p-glycoprotein 0.0099 0.0557 0.0577
Schistosoma mansoni multidrug resistance protein 0.0099 0.0557 0.0557
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0088 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0088 0 0.5
Plasmodium falciparum histone deacetylase, putative 0.0292 0.9648 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) > 50 uM Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-Ac as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay ChEMBL. 24261862
IC50 (binding) > 50 uM Inhibition of HDAC4 in human Jurkat E6.1 cells using Boc-Lys-TFA as substrate incubated for 2 hrs prior to substrate addition measured after 3 hrs by fluorescence assay ChEMBL. 24261862
IC50 (binding) > 50 uM Inhibition of human recombinant HDAC4 catalytic domain using Boc_Lys_TFA as substrate after 60 mins by fluorescence assay ChEMBL. 24261862

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.

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