Detailed information for compound 957298

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 235.279 | Formula: C13H17NO3
  • H donors: 1 H acceptors: 2 LogP: 1.27 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc2CCN(C(c2cc1O)C)C(=O)C
  • InChi: 1S/C13H17NO3/c1-8-11-7-12(16)13(17-3)6-10(11)4-5-14(8)9(2)15/h6-8,16H,4-5H2,1-3H3
  • InChiKey: WIVYPPSKLAQXQT-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

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
Echinococcus granulosus thioredoxin glutathione reductase 0.2457 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0851 0 0.5
Plasmodium vivax glutathione reductase, putative 0.2457 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0851 0 0.5
Treponema pallidum NADH oxidase 0.0851 0 0.5
Trypanosoma brucei trypanothione reductase 0.2457 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.2457 1 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0851 0 0.5
Leishmania major trypanothione reductase 0.2457 1 1
Plasmodium falciparum glutathione reductase 0.2457 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0851 0 0.5
Loa Loa (eye worm) thioredoxin reductase 0.2457 1 0.5
Trichomonas vaginalis glutathione reductase, putative 0.0851 0 0.5
Giardia lamblia NADH oxidase lateral transfer candidate 0.0851 0 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0851 0 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.2457 1 1
Toxoplasma gondii thioredoxin reductase 0.2457 1 1
Plasmodium vivax thioredoxin reductase, putative 0.2457 1 1
Loa Loa (eye worm) glutathione reductase 0.2457 1 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0851 0 0.5
Brugia malayi Thioredoxin reductase 0.2457 1 1
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.2457 1 1
Plasmodium falciparum thioredoxin reductase 0.2457 1 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0851 0 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0851 0 0.5

Activities

Activity type Activity value Assay description Source Reference
Activity (functional) = 40 % Inhibition of LPS-induced NO production in mouse BV2 microglia cells assessed as nitrite levels at 100 uM relative to untreated control ChEMBL. 17980460
Activity (functional) = 52 % Inhibition of LPS-induced tetrahydrobiopterin production in mouse BV2 microglia cells assessed as tetrahydrobiopterin levels at 100 uM relative to untreated control ChEMBL. 17980460
Activity (functional) = 59 % Inhibition of LPS-induced tetrahydrobiopterin production in mouse BV2 microglia cells assessed as tetrahydrobiopterin levels at 30 uM relative to untreated control ChEMBL. 17980460
Activity (functional) = 59 % Inhibition of LPS-induced tetrahydrobiopterin production in mouse BV2 microglia cells assessed as tetrahydrobiopterin levels at 60 uM relative to untreated control ChEMBL. 17980460
Activity (functional) = 99 % Inhibition of LPS-induced tetrahydrobiopterin production in mouse BV2 microglia cells assessed as tetrahydrobiopterin levels at 10 uM relative to untreated control ChEMBL. 17980460

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.