Detailed information for compound 227764

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 275.346 | Formula: C15H21N3O2
  • H donors: 3 H acceptors: 2 LogP: 2 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: NCCCC(Nc1cc(OC)c(c2c1nccc2)O)C
  • InChi: 1S/C15H21N3O2/c1-10(5-3-7-16)18-12-9-13(20-2)15(19)11-6-4-8-17-14(11)12/h4,6,8-10,18-19H,3,5,7,16H2,1-2H3
  • InChiKey: DCIFAKQLYKKQAG-UHFFFAOYSA-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
Treponema pallidum amino acid ABC transporter, periplasmic binding protein (hisJ) 0.0015 0.0363 0.5
Treponema pallidum amino acid ABC transporter, periplasmic binding protein 0.0015 0.0363 0.5
Echinococcus granulosus ryanodine receptor 44f 0.0055 0.6062 0.3042
Loa Loa (eye worm) ryanodine receptor 0.0025 0.1847 0.4255
Echinococcus granulosus glutamate receptor NMDA 0.0062 0.7045 0.4778
Mycobacterium ulcerans glutamine-binding lipoprotein GlnH 0.0015 0.0363 0.5
Echinococcus multilocularis glutamate receptor NMDA 0.0062 0.7045 0.6645
Echinococcus multilocularis ryanodine receptor 44f 0.0043 0.4341 0.3575
Loa Loa (eye worm) hypothetical protein 0.0043 0.4341 1
Echinococcus multilocularis ryanodine receptor 44f 0.0055 0.6062 0.5529
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0024 0.1722 0.5
Mycobacterium tuberculosis Probable glutamine-binding lipoprotein GlnH (GLNBP) 0.0015 0.0363 0.5
Chlamydia trachomatis glutamine binding protein 0.0015 0.0363 0.5
Chlamydia trachomatis arginine ABC transporter substrate-binding protein ArtJ 0.0015 0.0363 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0083 1 1
Leishmania major hypothetical protein, conserved 0.0017 0.0606 0.5
Echinococcus multilocularis nmda type glutamate receptor 0.0065 0.747 0.7127
Echinococcus granulosus nmda type glutamate receptor 0.0065 0.747 0.5529
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0024 0.1722 0.5
Loa Loa (eye worm) ryanodine receptor 0.0016 0.0518 0.1193
Schistosoma mansoni ryanodine receptor related 0.0068 0.7902 0.9482
Loa Loa (eye worm) hypothetical protein 0.0013 0.0076 0.0175
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0068 0.7902 1
Schistosoma mansoni glutamate receptor NMDA 0.0071 0.8299 1
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0021 0.1192 0.0744

Activities

Activity type Activity value Assay description Source Reference
GSH level (mg) (functional) = 15.4 % Compound was evaluated in vitro for the decreasing the GSH content in normal in human erythrocytes at 0.01 mM ChEMBL. 6699888
GSH level (mg) (functional) = 15.4 % Compound was evaluated in vitro for the decreasing the GSH content in normal in human erythrocytes at 0.01 mM ChEMBL. 6699888
GSH level (mg) (functional) = 15.6 % Compound was evaluated in vitro for the decreasing the GSH content in normal in human erythrocytes at 0.05 mM ChEMBL. 6699888
GSH level (mg) (functional) = 15.6 % Compound was evaluated in vitro for the decreasing the GSH content in normal in human erythrocytes at 0.05 mM ChEMBL. 6699888
GSH level (mg) (functional) = 64.1 % Compound was evaluated in vitro for the decreasing the GSH content in normal in human erythrocytes at 0.05 mM ChEMBL. 6699888
GSH level (mg) (functional) = 64.1 % Compound was evaluated in vitro for the decreasing the GSH content in normal in human erythrocytes at 0.01 mM ChEMBL. 6699888
GSH level (mg) (functional) = 64.1 % Compound was evaluated in vitro for the decreasing the GSH content in normal in human erythrocytes at 0.05 mM ChEMBL. 6699888
GSH level (mg) (functional) = 64.1 % Compound was evaluated in vitro for the decreasing the GSH content in normal in human erythrocytes at 0.01 mM ChEMBL. 6699888
Methemoglobin (functional) = 3.4 % Compound was evaluated in vitro for the methemoglobin (metHb) forming activity in normal human erythrocytes. ChEMBL. 6699888
Methemoglobin (functional) = 3.4 % Compound was evaluated in vitro for the methemoglobin (metHb) forming activity in normal human erythrocytes. ChEMBL. 6699888
Methemoglobin (functional) = 10.1 % Compound was evaluated in vitro for the methemoglobin (metHb) forming activity in Glucose-6-phosphate dehydrogenase- (G6PD-) deficient human erythrocytes at 0.05 mM ChEMBL. 6699888
Methemoglobin (functional) = 10.1 % Compound was evaluated in vitro for the methemoglobin (metHb) forming activity in Glucose-6-phosphate dehydrogenase- (G6PD-) deficient human erythrocytes at 0.05 mM ChEMBL. 6699888
Methemoglobin (functional) = 12.8 % Compound was evaluated in vitro for the methemoglobin (metHb) forming activity in normal human erythrocytes at 0.05 mM ChEMBL. 6699888
Methemoglobin (functional) = 12.8 % Compound was evaluated in vitro for the methemoglobin (metHb) forming activity in normal human erythrocytes at 0.05 mM ChEMBL. 6699888
Methemoglobin (functional) = 36 % Compound was evaluated in vitro for the methemoglobin (metHb) forming activity in Glucose-6-phosphate dehydrogenase- (G6PD-) deficient human erythrocytes at 0.05 mM ChEMBL. 6699888
Methemoglobin (functional) = 36 % Compound was evaluated in vitro for the methemoglobin (metHb) forming activity in Glucose-6-phosphate dehydrogenase- (G6PD-) deficient human erythrocytes at 0.05 mM ChEMBL. 6699888

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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