Detailed information for compound 1722482

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 441.525 | Formula: C26H27N5O2
  • H donors: 3 H acceptors: 3 LogP: 2.14 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CN1C[C@@H]([C@H](C1)C(=O)Nc1cccnc1)c1ccc(cc1)/C=C/C(=O)Nc1ccccc1N
  • InChi: 1S/C26H27N5O2/c1-31-16-21(22(17-31)26(33)29-20-5-4-14-28-15-20)19-11-8-18(9-12-19)10-13-25(32)30-24-7-3-2-6-23(24)27/h2-15,21-22H,16-17,27H2,1H3,(H,29,33)(H,30,32)/b13-10+/t21-,22+/m1/s1
  • InChiKey: XLDSEBOZYQOAHF-ULNQUZHKSA-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
Schistosoma mansoni methionine-tRNA synthetase 0.0017 0.1354 0.2862
Echinococcus multilocularis methionine tRNA synthetase 0.0043 0.4732 1
Loa Loa (eye worm) tyrosyl-tRNA synthetase 0.0027 0.2647 0.2647
Treponema pallidum leucyl-tRNA synthetase 0.0017 0.1354 0.5
Chlamydia trachomatis leucine--tRNA ligase 0.0017 0.1354 0.5
Wolbachia endosymbiont of Brugia malayi methionyl-tRNA synthetase 0.0043 0.4732 1
Entamoeba histolytica methionyl-tRNA synthetase, putative 0.0017 0.1354 0.5
Treponema pallidum methionyl-tRNA synthetase 0.0017 0.1354 0.5
Toxoplasma gondii methionyl-tRNA synthetase 0.0043 0.4732 1
Loa Loa (eye worm) hypothetical protein 0.0017 0.1354 0.1354
Giardia lamblia Methionyl-tRNA synthetase 0.0043 0.4732 1
Echinococcus granulosus methionyl tRNA synthetase cytoplasmic 0.0017 0.1354 0.2862
Loa Loa (eye worm) hypothetical protein 0.0017 0.1354 0.1354
Leishmania major methionyl-tRNA synthetase, putative 0.0043 0.4732 1
Mycobacterium ulcerans methionyl-tRNA synthetase 0.0043 0.4732 1
Trypanosoma brucei methionyl-tRNA synthetase, putative 0.0043 0.4732 0.5
Trypanosoma cruzi methionyl-tRNA synthetase, putative 0.0043 0.4732 0.5
Loa Loa (eye worm) hypothetical protein 0.0017 0.1354 0.1354
Mycobacterium tuberculosis Methionyl-tRNA synthetase MetS (MetRS) (methionine--tRNA ligase) 0.0043 0.4732 0.5
Plasmodium vivax methionine--tRNA ligase, putative 0.0043 0.4732 1
Loa Loa (eye worm) methionyl-tRNA synthetase 0.0043 0.4732 0.4732
Echinococcus granulosus methionine tRNA synthetase 0.0043 0.4732 1
Mycobacterium leprae Probable methionyl-tRNA synthase MetS 0.0043 0.4732 0.5
Plasmodium falciparum methionine--tRNA ligase 0.0043 0.4732 1
Chlamydia trachomatis methionine--tRNA ligase 0.0017 0.1354 0.5
Echinococcus multilocularis methionyl tRNA synthetase, cytoplasmic 0.0017 0.1354 0.2862
Schistosoma mansoni leucyl-tRNA synthetase 0.0017 0.1354 0.2862
Brugia malayi methionyl-tRNA synthetase 0.0017 0.1354 0.1354
Brugia malayi protein ZK524.3 0.0017 0.1354 0.1354
Trichomonas vaginalis methionine-tRNA synthetase, putative 0.0043 0.4732 0.5
Schistosoma mansoni methionine-tRNA synthetase 0.0043 0.4732 1
Onchocerca volvulus 0.0027 0.2647 0.5
Brugia malayi methionyl-tRNA synthetase 0.0043 0.4732 0.4732
Echinococcus multilocularis leucyl tRNA synthetase 0.0017 0.1354 0.2862

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 80 % Inhibition of Class 1 histone deacetylase in human HeLa cells assessed as induction in p21 protein expression at 3 uM incubated for 16 hrs by luciferase reporter gene assay relative to HDAC inhibitor entinostat ChEMBL. 23061376
CL (ADMET) = 41 ml/min.kg Clearance in mouse liver microsomes at 1 uM incubated for 10 mins by LC-MS/MS method ChEMBL. 23061376

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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