Detailed information for compound 266957

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 647.761 | Formula: C35H45N5O7
  • H donors: 6 H acceptors: 8 LogP: -1.88 Rotable bonds: 16
    Rule of 5 violations (Lipinski): 3
  • SMILES: OC(=O)C[C@H]([C@H](C(=O)O)O)O.CNc1ncccc1/C=C\C(=O)NCCCCN1CCN(CC1)C(c1ccccc1)c1ccccc1
  • InChi: 1S/C30H37N5O.C5H8O6/c1-31-30-27(15-10-19-33-30)16-17-28(36)32-18-8-9-20-34-21-23-35(24-22-34)29(25-11-4-2-5-12-25)26-13-6-3-7-14-26;6-2(1-3(7)8)4(9)5(10)11/h2-7,10-17,19,29H,8-9,18,20-24H2,1H3,(H,31,33)(H,32,36);2,4,6,9H,1H2,(H,7,8)(H,10,11)/b17-16+;/t;2-,4+/m.0/s1
  • InChiKey: RDQLCHOOKKOGCT-FTVZSJCZSA-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
Trypanosoma cruzi histone deacetylase, putative 0.0055 0.0102 0.0284
Brugia malayi Histone deacetylase family protein 0.0055 0.0102 1
Echinococcus granulosus histone deacetylase 0.0055 0.0102 1
Leishmania major histone deacetylase, putative 0.0055 0.0102 0.0284
Plasmodium vivax histone deacetylase 2, putative 0.0055 0.0102 0.0102
Entamoeba histolytica histone deacetylase, putative 0.0043 0 0.5
Plasmodium falciparum peptide deformylase 0.1222 1 1
Schistosoma mansoni histone deacetylase 4 5 0.0055 0.0102 1
Giardia lamblia Histone deacetylase 0.0043 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0043 0 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0043 0 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0055 0.0102 0.0284
Trypanosoma brucei histone deacetylase 4 0.0055 0.0102 0.0284
Echinococcus granulosus histone deacetylase 6 0.0055 0.0102 1
Echinococcus multilocularis histone deacetylase 0.0055 0.0102 1
Mycobacterium leprae PROBABLE POLYPEPTIDE DEFORMYLASE DEF (PDF) (FORMYLMETHIONINE DEFORMYLASE) 0.1222 1 0.5
Toxoplasma gondii histone deacetylase HDAC1 0.0055 0.0102 0.0102
Trichomonas vaginalis histone deacetylase, putative 0.0043 0 0.5
Trypanosoma brucei histone deacetylase, putative 0.0055 0.0102 0.0284
Trichomonas vaginalis histone deacetylase, putative 0.0043 0 0.5
Trypanosoma brucei histone deacetylase 3 0.0055 0.0102 0.0284
Loa Loa (eye worm) histone deacetylase 0.0055 0.0102 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0466 0.3591 1
Echinococcus multilocularis histone deacetylase 7 0.0055 0.0102 1
Echinococcus granulosus histone deacetylase 6 0.0055 0.0102 1
Trypanosoma cruzi Peptide deformylase 2, putative 0.0466 0.3591 1
Echinococcus granulosus histone deacetylase 6 0.0055 0.0102 1
Plasmodium falciparum histone deacetylase 2 0.0055 0.0102 0.0102
Trichomonas vaginalis histone deacetylase, putative 0.0043 0 0.5
Trypanosoma cruzi Peptide deformylase 2, putative 0.0466 0.3591 1
Mycobacterium ulcerans peptide deformylase 0.1222 1 0.5
Plasmodium vivax peptide deformylase, putative 0.1222 1 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0043 0 0.5
Schistosoma mansoni histone deacetylase hda2 0.0055 0.0102 1
Echinococcus granulosus histone deacetylase 7 0.0055 0.0102 1
Echinococcus multilocularis histone deacetylase 6 0.0055 0.0102 1
Leishmania major histone deacetylase, putative 0.0055 0.0102 0.0284
Echinococcus multilocularis histone deacetylase 6 0.0055 0.0102 1
Brugia malayi Histone deacetylase family protein 0.0055 0.0102 1
Plasmodium vivax histone deacetylase, putative 0.0055 0.0102 0.0102
Trypanosoma brucei Peptide deformylase 2 0.0466 0.3591 1
Trypanosoma cruzi polypeptide deformylase-like protein, putative 0.0466 0.3591 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0043 0 0.5
Wolbachia endosymbiont of Brugia malayi peptide deformylase 0.1222 1 0.5
Trichomonas vaginalis histone deacetylase, putative 0.0043 0 0.5
Toxoplasma gondii hypothetical protein 0.1222 1 1
Loa Loa (eye worm) histone deacetylase 7A 0.0055 0.0102 1
Treponema pallidum polypeptide deformylase (def) 0.1222 1 0.5
Mycobacterium tuberculosis Probable polypeptide deformylase Def (PDF) (formylmethionine deformylase) 0.1222 1 0.5
Trypanosoma cruzi histone deacetylase, putative 0.0055 0.0102 0.0284
Plasmodium falciparum histone deacetylase, putative 0.0055 0.0102 0.0102
Trypanosoma brucei Polypeptide deformylase 1 0.0466 0.3591 1
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0043 0 0.5
Echinococcus multilocularis histone deacetylase 6 0.0055 0.0102 1
Leishmania major polypeptide deformylase-like protein, putative 0.0466 0.3591 1
Schistosoma mansoni histone deacetylase 4 5 0.0055 0.0102 1

Activities

Activity type Activity value Assay description Source Reference
Inhibition (functional) = 45.2 % Antiallergic activity determined by passive cutaneous anaphylaxis assay upon peroral administration of 20 mg/kg in rat ChEMBL. 2465410
Inhibition (binding) = 80.4 % Inhibitory activity against 5-lipoxygenase at 10 microM ChEMBL. 2465410

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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