Detailed information for compound 281967

Basic information

Technical information
  • TDR Targets ID: 281967
  • Name: 1-(2-methoxy-4-methylphenyl)propan-2-amine
  • MW: 179.259 | Formula: C11H17NO
  • H donors: 1 H acceptors: 0 LogP: 2.01 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(C)ccc1CC(N)C
  • InChi: 1S/C11H17NO/c1-8-4-5-10(7-9(2)12)11(6-8)13-3/h4-6,9H,7,12H2,1-3H3
  • InChiKey: GCODSUWFMIHFEM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-(2-methoxy-4-methyl-phenyl)propan-2-amine
  • 1-(2-methoxy-4-methylphenyl)-2-propanamine
  • [2-(2-methoxy-4-methyl-phenyl)-1-methyl-ethyl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Serotonin 2 (5-HT2) receptor Starlite/ChEMBL References
Rattus norvegicus Serotonin 2c (5-HT2c) receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi Serotonin receptor Get druggable targets OG5_135430 All targets in OG5_135430
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis neuropeptides capa receptor Serotonin 2c (5-HT2c) receptor   460 aa 408 aa 20.8 %
Loa Loa (eye worm) hypothetical protein Serotonin 2c (5-HT2c) receptor   460 aa 417 aa 21.3 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2c (5-HT2c) receptor   460 aa 412 aa 19.9 %
Echinococcus granulosus g protein coupled receptor Serotonin 2c (5-HT2c) receptor   460 aa 409 aa 21.8 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Serotonin 2c (5-HT2c) receptor   460 aa 405 aa 31.1 %
Echinococcus granulosus g protein coupled receptor Serotonin 2c (5-HT2c) receptor   460 aa 412 aa 19.7 %
Echinococcus multilocularis g protein coupled receptor Serotonin 2c (5-HT2c) receptor   460 aa 409 aa 21.5 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Serotonin 2c (5-HT2c) receptor   460 aa 427 aa 28.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis glutamate receptor NMDA 0.0336 0.4279 0.507
Echinococcus multilocularis nmda type glutamate receptor 0.036 0.4877 0.5779
Echinococcus multilocularis nmda type glutamate receptor 0.0502 0.844 1
Echinococcus granulosus nmda type glutamate receptor 0.036 0.4877 0.1439
Schistosoma mansoni glutamate receptor NMDA 0.0407 0.6045 0.5
Echinococcus granulosus nmda type glutamate receptor 0.0502 0.844 1

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 610 nM Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]-mesulergine as radioligand ChEMBL. 1542100
Ki (binding) = 610 nM Binding affinity towards 5-hydroxytryptamine 1C receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]-mesulergine as radioligand ChEMBL. 1542100
Ki (binding) = 1435 nM Binding affinity towards 5-hydroxytryptamine 2 receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]-ketanserin as radioligand ChEMBL. 1542100
Ki (binding) = 1435 nM Binding affinity towards 5-hydroxytryptamine 2 receptor from frontal cortical regions of male Sprague-Dawley rat homogenates, using [3H]-ketanserin as radioligand ChEMBL. 1542100
Selectivity (binding) = 2 5-HT1C selectivity was defined as the ratio between Ki(5-HT2)/Ki(5-HT1C) ChEMBL. 1542100
Selectivity (binding) = 2 5-HT1C selectivity was defined as the ratio between Ki(5-HT2)/Ki(5-HT1C) ChEMBL. 1542100

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.

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