Detailed information for compound 1445021

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 523.624 | Formula: C28H37N5O5
  • H donors: 2 H acceptors: 5 LogP: 3.9 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCN(c1c(=O)[nH]c(=O)n(c1N)CCCC)C(=O)COC(=O)Cc1c(C)nc2c(c1C)cccc2
  • InChi: 1S/C28H37N5O5/c1-5-7-11-15-32(25-26(29)33(14-8-6-2)28(37)31-27(25)36)23(34)17-38-24(35)16-21-18(3)20-12-9-10-13-22(20)30-19(21)4/h9-10,12-13H,5-8,11,14-17,29H2,1-4H3,(H,31,36,37)
  • InChiKey: NBDFEQPWFAZEDD-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens nuclear factor, erythroid 2-like 2 Starlite/ChEMBL No references

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 falciparum threonine--tRNA ligase 0.0158 0.8434 0.5
Toxoplasma gondii threonyl-tRNA synthetase family protein 0.0158 0.8434 0.5
Trypanosoma cruzi threonyl-tRNA synthetase, putative 0.0179 1 0.5
Entamoeba histolytica threonyl-tRNA synthetase, putative 0.0158 0.8434 1
Wolbachia endosymbiont of Brugia malayi threonyl-tRNA synthetase 0.0158 0.8434 0.5
Mycobacterium ulcerans threonyl-tRNA synthetase 0.0158 0.8434 0.5
Trichomonas vaginalis threonyl-tRNA synthetase, putative 0.0158 0.8434 0.5
Echinococcus granulosus Threonyl tRNA synthetase C 0.0179 1 1
Treponema pallidum threonyl-tRNA synthetase 0.0158 0.8434 0.5
Loa Loa (eye worm) threonyl-tRNA synthetase 0.0179 1 0.5
Trypanosoma cruzi threonyl-tRNA synthetase, putative 0.0179 1 0.5
Leishmania major threonyl-tRNA synthetase, putative 0.0179 1 0.5
Schistosoma mansoni threonyl-tRNA synthetase 0.0143 0.7314 1
Giardia lamblia Threonyl-tRNA synthetase 0.0158 0.8434 0.5
Trypanosoma brucei threonyl-tRNA synthetase, putative 0.0179 1 0.5
Mycobacterium tuberculosis Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase)(ThrRS) (threonine-tRNA ligase) 0.0158 0.8434 0.5
Echinococcus multilocularis Threonyl tRNA synthetase, C 0.0179 1 1
Chlamydia trachomatis threonine--tRNA ligase 0.0179 1 0.5
Mycobacterium leprae Probable threonyl-tRNA synthetase ThrS (threonine-tRNA synthetase) (ThrRS) (Threonine-tRNA ligase) 0.0158 0.8434 0.5
Plasmodium vivax threonine--tRNA ligase, putative 0.0158 0.8434 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 9.2 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 10.4179 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 25.1189 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS Assay for the Inhibitors of Human Flap endonuclease 1 (FEN1). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488813] ChEMBL. No reference
Potency (functional) 89.1251 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) 89.1251 uM PubChem BioAssay. qHTS for Antagonist of cAMP-regulated guanine nucleotide exchange factor 2 (EPAC2): primary screen. (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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