Detailed information for compound 216154

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 303.439 | Formula: C19H29NO2
  • H donors: 1 H acceptors: 1 LogP: 3.91 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COC(CN1CCC2(C([C@H]1Cc1c2c(O)ccc1)(C)C)C)C
  • InChi: 1S/C19H29NO2/c1-13(22-5)12-20-10-9-19(4)17-14(7-6-8-15(17)21)11-16(20)18(19,2)3/h6-8,13,16,21H,9-12H2,1-5H3/t13?,16-,19?/m1/s1
  • InChiKey: ZWLVSTPPZRONRZ-ZHTDJMBKSA-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
Rattus norvegicus Sodium channel alpha subunits; brain (Types I, II, III) Starlite/ChEMBL 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
Mycobacterium ulcerans adenosylmethionine-8-amino-7-oxononanoate aminotransferase 0.0482 1 1
Chlamydia trachomatis glutamate-1-semialdehyde-2,1-aminomutase 0.0068 0.0591 0.5
Echinococcus granulosus Aminotransferase class III 0.0068 0.0591 1
Onchocerca volvulus 0.0249 0.4712 1
Echinococcus multilocularis ornithine aminotransferase 0.0068 0.0591 1
Brugia malayi sulfakinin receptor protein 0.0248 0.4678 0.9927
Wolbachia endosymbiont of Brugia malayi acetylornithine transaminase protein 0.0068 0.0591 0.5
Echinococcus multilocularis ornithine aminotransferase 0.0068 0.0591 1
Trichomonas vaginalis acetylornithine aminotransferase, putative 0.0482 1 0.5
Plasmodium falciparum ornithine aminotransferase 0.0068 0.0591 0.5
Loa Loa (eye worm) hypothetical protein 0.0248 0.4678 0.9927
Toxoplasma gondii ornithine aminotransferase, mitochondrial precursor, putative 0.0068 0.0591 0.5
Brugia malayi Pax transcription factor protein 2 0.0249 0.4712 1
Mycobacterium ulcerans hypothetical protein 0.0482 1 1
Brugia malayi hypothetical protein 0.0248 0.4678 0.9927
Plasmodium vivax ornithine aminotransferase, putative 0.0068 0.0591 0.5
Mycobacterium tuberculosis Probable aminotransferase 0.0482 1 1
Echinococcus multilocularis Aminotransferase class III 0.0068 0.0591 1
Brugia malayi 4-aminobutyrate aminotransferase, mitochondrial precursor 0.0068 0.0591 0.1255
Mycobacterium tuberculosis Adenosylmethionine-8-amino-7-oxononanoate aminotransferase BioA 0.0482 1 1
Echinococcus granulosus ornithine aminotransferase 0.0068 0.0591 1
Schistosoma mansoni ornithine--oxo-acid transaminase 0.0068 0.0591 1
Loa Loa (eye worm) pax transcription factor protein 2 0.0249 0.4712 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) > 10000 nmol/l Inhibitory effect against veratridine-induced glutamate release from rat brain slices ChEMBL. 12166948
IC50 (functional) > 10000 nmol/l Inhibitory effect against veratridine-induced glutamate release from rat brain slices ChEMBL. 12166948
Inhibition (functional) = 23 % Percent inhibition of veratridine-induced glutamate release in rat brain slices at 10000 nmol/L ChEMBL. 12166948
Inhibition (functional) = 23 % Percent inhibition of veratridine-induced glutamate release in rat brain slices at 10000 nmol/L ChEMBL. 12166948
Ki (binding) = 15 nM l-1 hr-1 Displacement of [3H]-MK-801 from rat cerebral cortex glutamate NMDA receptor ChEMBL. 12166948
Ki (binding) = 15 nM l-1 hr-1 Displacement of [3H]-MK-801 from rat cerebral cortex glutamate NMDA receptor ChEMBL. 12166948
Ki (binding) = 8990 nM l-1 hr-1 Displacement of [3H]-BTX from sodium channel of rat cerebral cortex synaptosomes ChEMBL. 12166948
Ki (binding) = 8990 nM l-1 hr-1 Displacement of [3H]-BTX from sodium channel of rat cerebral cortex synaptosomes ChEMBL. 12166948

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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